CID 159702782

C7H10BNO3 — CID 159702782

IUPAC—
SMILES[B][C@@H]1O[C@@](CO)([N+]#[C-])C(O)[C@@H]1C
InChIInChI=1S/C7H10BNO3/c1-4-5(11)7(3-10,9-2)12-6(4)8/h4-6,10-11H,3H2,1H3/t4-,5?,6+,7+/m0/s1
InChIKeyPDVWQXVXCKVQLV-LMMQKCLSSA-N
MW166.97 g/mol
LogP-0.88
Rot. Bonds1

About CID 159702782

CID 159702782 (PubChem CID 159702782) has the molecular formula C7H10BNO3 and a molecular weight of 166.97 g/mol.

Molecular Properties

Compound NameCID 159702782
PubChem CID159702782
Molecular FormulaC7H10BNO3
Molecular Weight166.97 g/mol
Exact Mass167.08
IUPAC Name—
SMILES[B][C@@H]1O[C@@](CO)([N+]#[C-])C(O)[C@@H]1C
InChIInChI=1S/C7H10BNO3/c1-4-5(11)7(3-10,9-2)12-6(4)8/h4-6,10-11H,3H2,1H3/t4-,5?,6+,7+/m0/s1
InChIKeyPDVWQXVXCKVQLV-LMMQKCLSSA-N
XLogP-0.88
TPSA54.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.97
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 159702782 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 159702782?
The IUPAC name of CID 159702782 (CID 159702782) is not available.
What is the SMILES notation for CID 159702782?
The canonical SMILES for CID 159702782 is [B][C@@H]1O[C@@](CO)([N+]#[C-])C(O)[C@@H]1C.
What is the InChIKey of CID 159702782?
The InChIKey is PDVWQXVXCKVQLV-LMMQKCLSSA-N. The full InChI is InChI=1S/C7H10BNO3/c1-4-5(11)7(3-10,9-2)12-6(4)8/h4-6,10-11H,3H2,1H3/t4-,5?,6+,7+/m0/s1.
What are the key properties of CID 159702782?
CID 159702782 has a molecular weight of 166.97 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159702782 is sourced from PubChem (CID 159702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).