CID 89077993

C12H9BCl2FN3O — CID 89077993

IUPAC—
SMILES[B]c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)n1
InChIInChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18)/t5-/m1/s1
InChIKeyKAXZHEFPZOHTCZ-RXMQYKEDSA-N
MW311.94 g/mol
LogP2.44
Rot. Bonds3

About CID 89077993

CID 89077993 (PubChem CID 89077993) has the molecular formula C12H9BCl2FN3O and a molecular weight of 311.94 g/mol.

Molecular Properties

Compound NameCID 89077993
PubChem CID89077993
Molecular FormulaC12H9BCl2FN3O
Molecular Weight311.94 g/mol
Exact Mass311.02
IUPAC Name—
SMILES[B]c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)n1
InChIInChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18)/t5-/m1/s1
InChIKeyKAXZHEFPZOHTCZ-RXMQYKEDSA-N
XLogP2.44
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.94
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 89077993 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 89077993?
The IUPAC name of CID 89077993 (CID 89077993) is not available.
What is the SMILES notation for CID 89077993?
The canonical SMILES for CID 89077993 is [B]c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)n1.
What is the InChIKey of CID 89077993?
The InChIKey is KAXZHEFPZOHTCZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H9BCl2FN3O/c1-5(9-6(14)2-3-7(16)10(9)15)20-12-11(17)18-4-8(13)19-12/h2-5H,1H3,(H2,17,18)/t5-/m1/s1.
What are the key properties of CID 89077993?
CID 89077993 has a molecular weight of 311.94 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89077993 is sourced from PubChem (CID 89077993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).