CID 89327819

C5H3BF3NS — CID 89327819

IUPAC—
SMILES[B]c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C5H3BF3NS/c1-2-10-3(4(6)11-2)5(7,8)9/h1H3
InChIKeyONTNRBSIOWHIOL-UHFFFAOYSA-N
MW176.96 g/mol
LogP1.26
Rot. Bonds

About CID 89327819

CID 89327819 (PubChem CID 89327819) has the molecular formula C5H3BF3NS and a molecular weight of 176.96 g/mol.

Molecular Properties

Compound NameCID 89327819
PubChem CID89327819
Molecular FormulaC5H3BF3NS
Molecular Weight176.96 g/mol
Exact Mass177.00
IUPAC Name—
SMILES[B]c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C5H3BF3NS/c1-2-10-3(4(6)11-2)5(7,8)9/h1H3
InChIKeyONTNRBSIOWHIOL-UHFFFAOYSA-N
XLogP1.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.96
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 89327819 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89327819?
The IUPAC name of CID 89327819 (CID 89327819) is not available.
What is the SMILES notation for CID 89327819?
The canonical SMILES for CID 89327819 is [B]c1sc(C)nc1C(F)(F)F.
What is the InChIKey of CID 89327819?
The InChIKey is ONTNRBSIOWHIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BF3NS/c1-2-10-3(4(6)11-2)5(7,8)9/h1H3.
What are the key properties of CID 89327819?
CID 89327819 has a molecular weight of 176.96 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89327819 is sourced from PubChem (CID 89327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).