CID 87729254

C20H13AsClN7O — CID 87729254

IUPAC—
SMILESO=c1c2c(Cl)cccc2nc(CNc2nc([As])nc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H13AsClN7O/c21-20-27-17(16-18(28-20)25-10-24-16)23-9-14-26-13-8-4-7-12(22)15(13)19(30)29(14)11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,23,24,25,27,28)
InChIKeySBNMBBZTSDTBJR-UHFFFAOYSA-N
MW477.75 g/mol
LogP2.11
Rot. Bonds4

About CID 87729254

CID 87729254 (PubChem CID 87729254) has the molecular formula C20H13AsClN7O and a molecular weight of 477.75 g/mol.

Molecular Properties

Compound NameCID 87729254
PubChem CID87729254
Molecular FormulaC20H13AsClN7O
Molecular Weight477.75 g/mol
Exact Mass477.01
IUPAC Name—
SMILESO=c1c2c(Cl)cccc2nc(CNc2nc([As])nc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H13AsClN7O/c21-20-27-17(16-18(28-20)25-10-24-16)23-9-14-26-13-8-4-7-12(22)15(13)19(30)29(14)11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,23,24,25,27,28)
InChIKeySBNMBBZTSDTBJR-UHFFFAOYSA-N
XLogP2.11
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 87729254?
The IUPAC name of CID 87729254 (CID 87729254) is not available.
What is the SMILES notation for CID 87729254?
The canonical SMILES for CID 87729254 is O=c1c2c(Cl)cccc2nc(CNc2nc([As])nc3nc[nH]c23)n1-c1ccccc1.
What is the InChIKey of CID 87729254?
The InChIKey is SBNMBBZTSDTBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13AsClN7O/c21-20-27-17(16-18(28-20)25-10-24-16)23-9-14-26-13-8-4-7-12(22)15(13)19(30)29(14)11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,23,24,25,27,28).
What are the key properties of CID 87729254?
CID 87729254 has a molecular weight of 477.75 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87729254 is sourced from PubChem (CID 87729254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).