CID 164529176

C12H10B2O5 — CID 164529176

IUPAC—
SMILES[B]c1c(O)c(B(O)O)c(O)c(O)c1-c1ccccc1
InChIInChI=1S/C12H10B2O5/c13-8-7(6-4-2-1-3-5-6)10(15)12(17)9(11(8)16)14(18)19/h1-5,15-19H
InChIKeyMPXNBZQWPJCZEK-UHFFFAOYSA-N
MW255.83 g/mol
LogP-1.06
Rot. Bonds2

About CID 164529176

CID 164529176 (PubChem CID 164529176) has the molecular formula C12H10B2O5 and a molecular weight of 255.83 g/mol.

Molecular Properties

Compound NameCID 164529176
PubChem CID164529176
Molecular FormulaC12H10B2O5
Molecular Weight255.83 g/mol
Exact Mass256.07
IUPAC Name—
SMILES[B]c1c(O)c(B(O)O)c(O)c(O)c1-c1ccccc1
InChIInChI=1S/C12H10B2O5/c13-8-7(6-4-2-1-3-5-6)10(15)12(17)9(11(8)16)14(18)19/h1-5,15-19H
InChIKeyMPXNBZQWPJCZEK-UHFFFAOYSA-N
XLogP-1.06
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.83
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze CID 164529176 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 164529176?
The IUPAC name of CID 164529176 (CID 164529176) is not available.
What is the SMILES notation for CID 164529176?
The canonical SMILES for CID 164529176 is [B]c1c(O)c(B(O)O)c(O)c(O)c1-c1ccccc1.
What is the InChIKey of CID 164529176?
The InChIKey is MPXNBZQWPJCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10B2O5/c13-8-7(6-4-2-1-3-5-6)10(15)12(17)9(11(8)16)14(18)19/h1-5,15-19H.
What are the key properties of CID 164529176?
CID 164529176 has a molecular weight of 255.83 g/mol, XLogP of -1.06, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164529176 is sourced from PubChem (CID 164529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).