CID 87997367

C13H6AsF3N3O2 — CID 87997367

IUPAC—
SMILESN#Cc1cccc([As]c2ncc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C13H6AsF3N3O2/c15-13(16,17)10-9(11(21)22)6-19-12(20-10)14-8-3-1-2-7(4-8)5-18/h1-4,6H,(H,21,22)
InChIKeyRMAWRYJEORIZKR-UHFFFAOYSA-N
MW368.13 g/mol
LogP0.72
Rot. Bonds3

About CID 87997367

CID 87997367 (PubChem CID 87997367) has the molecular formula C13H6AsF3N3O2 and a molecular weight of 368.13 g/mol.

Molecular Properties

Compound NameCID 87997367
PubChem CID87997367
Molecular FormulaC13H6AsF3N3O2
Molecular Weight368.13 g/mol
Exact Mass367.96
IUPAC Name—
SMILESN#Cc1cccc([As]c2ncc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C13H6AsF3N3O2/c15-13(16,17)10-9(11(21)22)6-19-12(20-10)14-8-3-1-2-7(4-8)5-18/h1-4,6H,(H,21,22)
InChIKeyRMAWRYJEORIZKR-UHFFFAOYSA-N
XLogP0.72
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 87997367?
The IUPAC name of CID 87997367 (CID 87997367) is not available.
What is the SMILES notation for CID 87997367?
The canonical SMILES for CID 87997367 is N#Cc1cccc([As]c2ncc(C(=O)O)c(C(F)(F)F)n2)c1.
What is the InChIKey of CID 87997367?
The InChIKey is RMAWRYJEORIZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6AsF3N3O2/c15-13(16,17)10-9(11(21)22)6-19-12(20-10)14-8-3-1-2-7(4-8)5-18/h1-4,6H,(H,21,22).
What are the key properties of CID 87997367?
CID 87997367 has a molecular weight of 368.13 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87997367 is sourced from PubChem (CID 87997367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).