# getCompoundProperties

**Identifier:** `pubchem_getCompoundProperties`

**Provider:** [PubChem](https://kirha.com/providers/pubchem.md)

Get computed physicochemical properties and structure identifiers (SMILES, InChI, InChIKey) for up to 20 PubChem CIDs. Covers Lipinski/drug-likeness inputs: molecular weight, XLogP, TPSA, H-bond donors/acceptors, rotatable bonds.

## Run it with the CLI

```bash
kirha tools run pubchem_getCompoundProperties \
  --input '{
    "cids": [
      1
    ]
  }'
```

`--input` takes a JSON object that matches the input schema. Pass `--input -` to read it from stdin.

## Call it over HTTP

```bash
curl https://api.kirha.com/tools/v1/execute \
  --request POST \
  --header 'Content-Type: application/json' \
  --header 'Authorization: **********' \
  --data '{
  "tool_name": "pubchem_getCompoundProperties",
  "input": {
    "cids": [
      1
    ]
  }
}'
```

Replace the stars with an API key from https://app.kirha.com/api-keys.

## Input schema

```json
{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "properties": {
    "cids": {
      "items": {
        "description": "PubChem CID (from findCompound)",
        "exclusiveMinimum": 0,
        "maximum": 9007199254740991,
        "type": "integer"
      },
      "maxItems": 20,
      "minItems": 1,
      "type": "array"
    }
  },
  "required": [
    "cids"
  ],
  "type": "object"
}
```

## Output schema

```json
{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "additionalProperties": false,
  "properties": {
    "compounds": {
      "items": {
        "additionalProperties": false,
        "properties": {
          "charge": {
            "type": "number"
          },
          "cid": {
            "type": "number"
          },
          "complexity": {
            "type": "number"
          },
          "covalentUnitCount": {
            "description": "Above 1 for salts and mixtures",
            "type": "number"
          },
          "exactMass": {
            "description": "Da",
            "type": "number"
          },
          "hBondAcceptorCount": {
            "type": "number"
          },
          "hBondDonorCount": {
            "type": "number"
          },
          "heavyAtomCount": {
            "type": "number"
          },
          "inchi": {
            "type": "string"
          },
          "inchiKey": {
            "type": "string"
          },
          "iupacName": {
            "type": "string"
          },
          "molecularFormula": {
            "type": "string"
          },
          "molecularWeight": {
            "description": "g/mol",
            "type": "number"
          },
          "rotatableBondCount": {
            "type": "number"
          },
          "smiles": {
            "description": "Isomeric SMILES",
            "type": "string"
          },
          "title": {
            "type": "string"
          },
          "tpsa": {
            "description": "Topological polar surface area, Ų",
            "type": "number"
          },
          "xLogP": {
            "type": "number"
          }
        },
        "required": [
          "cid"
        ],
        "type": "object"
      },
      "type": "array"
    },
    "context": {
      "type": "string"
    }
  },
  "required": [
    "context",
    "compounds"
  ],
  "type": "object"
}
```

## Related tools

Other PubChem tools that this tool refers to, or that refer to it.

- [`findCompound`](https://kirha.com/providers/pubchem/findCompound.md)

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