CID 87898441

C17H10AsN3OS — CID 87898441

IUPAC—
SMILESO=C(c1cccs1)c1cnn2c(-c3cccc([As])c3)ccnc12
InChIInChI=1S/C17H10AsN3OS/c18-12-4-1-3-11(9-12)14-6-7-19-17-13(10-20-21(14)17)16(22)15-5-2-8-23-15/h1-10H
InChIKeyXKXKYUJTQWDPDI-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.48
Rot. Bonds3

About CID 87898441

CID 87898441 (PubChem CID 87898441) has the molecular formula C17H10AsN3OS and a molecular weight of 379.28 g/mol.

Molecular Properties

Compound NameCID 87898441
PubChem CID87898441
Molecular FormulaC17H10AsN3OS
Molecular Weight379.28 g/mol
Exact Mass378.98
IUPAC Name—
SMILESO=C(c1cccs1)c1cnn2c(-c3cccc([As])c3)ccnc12
InChIInChI=1S/C17H10AsN3OS/c18-12-4-1-3-11(9-12)14-6-7-19-17-13(10-20-21(14)17)16(22)15-5-2-8-23-15/h1-10H
InChIKeyXKXKYUJTQWDPDI-UHFFFAOYSA-N
XLogP2.48
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87898441?
The IUPAC name of CID 87898441 (CID 87898441) is not available.
What is the SMILES notation for CID 87898441?
The canonical SMILES for CID 87898441 is O=C(c1cccs1)c1cnn2c(-c3cccc([As])c3)ccnc12.
What is the InChIKey of CID 87898441?
The InChIKey is XKXKYUJTQWDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10AsN3OS/c18-12-4-1-3-11(9-12)14-6-7-19-17-13(10-20-21(14)17)16(22)15-5-2-8-23-15/h1-10H.
What are the key properties of CID 87898441?
CID 87898441 has a molecular weight of 379.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87898441 is sourced from PubChem (CID 87898441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).