CID 87791784

C17H12AsClN2O — CID 87791784

IUPAC—
SMILESOCc1cccc(-c2cc(Cl)nc(-c3cccc([As])c3)n2)c1
InChIInChI=1S/C17H12AsClN2O/c18-14-6-2-5-13(8-14)17-20-15(9-16(19)21-17)12-4-1-3-11(7-12)10-22/h1-9,22H,10H2
InChIKeyOCRFZCPUEFJENP-UHFFFAOYSA-N
MW370.67 g/mol
LogP2.75
Rot. Bonds3

About CID 87791784

CID 87791784 (PubChem CID 87791784) has the molecular formula C17H12AsClN2O and a molecular weight of 370.67 g/mol.

Molecular Properties

Compound NameCID 87791784
PubChem CID87791784
Molecular FormulaC17H12AsClN2O
Molecular Weight370.67 g/mol
Exact Mass369.99
IUPAC Name—
SMILESOCc1cccc(-c2cc(Cl)nc(-c3cccc([As])c3)n2)c1
InChIInChI=1S/C17H12AsClN2O/c18-14-6-2-5-13(8-14)17-20-15(9-16(19)21-17)12-4-1-3-11(7-12)10-22/h1-9,22H,10H2
InChIKeyOCRFZCPUEFJENP-UHFFFAOYSA-N
XLogP2.75
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 87791784?
The IUPAC name of CID 87791784 (CID 87791784) is not available.
What is the SMILES notation for CID 87791784?
The canonical SMILES for CID 87791784 is OCc1cccc(-c2cc(Cl)nc(-c3cccc([As])c3)n2)c1.
What is the InChIKey of CID 87791784?
The InChIKey is OCRFZCPUEFJENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12AsClN2O/c18-14-6-2-5-13(8-14)17-20-15(9-16(19)21-17)12-4-1-3-11(7-12)10-22/h1-9,22H,10H2.
What are the key properties of CID 87791784?
CID 87791784 has a molecular weight of 370.67 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87791784 is sourced from PubChem (CID 87791784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).