CID 170789185

C14H12BFN2O3 — CID 170789185

IUPAC—
SMILES[B]c1cnc(-c2ccccc2F)n(CC(=O)OCC)c1=O
InChIInChI=1S/C14H12BFN2O3/c1-2-21-12(19)8-18-13(17-7-10(15)14(18)20)9-5-3-4-6-11(9)16/h3-7H,2,8H2,1H3
InChIKeyZYHVWEVJFBXKAF-UHFFFAOYSA-N
MW286.07 g/mol
LogP0.41
Rot. Bonds4

About CID 170789185

CID 170789185 (PubChem CID 170789185) has the molecular formula C14H12BFN2O3 and a molecular weight of 286.07 g/mol.

Molecular Properties

Compound NameCID 170789185
PubChem CID170789185
Molecular FormulaC14H12BFN2O3
Molecular Weight286.07 g/mol
Exact Mass286.09
IUPAC Name—
SMILES[B]c1cnc(-c2ccccc2F)n(CC(=O)OCC)c1=O
InChIInChI=1S/C14H12BFN2O3/c1-2-21-12(19)8-18-13(17-7-10(15)14(18)20)9-5-3-4-6-11(9)16/h3-7H,2,8H2,1H3
InChIKeyZYHVWEVJFBXKAF-UHFFFAOYSA-N
XLogP0.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 170789185 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 170789185?
The IUPAC name of CID 170789185 (CID 170789185) is not available.
What is the SMILES notation for CID 170789185?
The canonical SMILES for CID 170789185 is [B]c1cnc(-c2ccccc2F)n(CC(=O)OCC)c1=O.
What is the InChIKey of CID 170789185?
The InChIKey is ZYHVWEVJFBXKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFN2O3/c1-2-21-12(19)8-18-13(17-7-10(15)14(18)20)9-5-3-4-6-11(9)16/h3-7H,2,8H2,1H3.
What are the key properties of CID 170789185?
CID 170789185 has a molecular weight of 286.07 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170789185 is sourced from PubChem (CID 170789185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).