CID 145029926

C13H11BO4 — CID 145029926

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c(-c2ccc(C)cc2)c1O
InChIInChI=1S/C13H11BO4/c1-6-2-4-7(5-3-6)8-10(15)9(14)12(17)13(18)11(8)16/h2-5,15-18H,1H3
InChIKeyZNRZMAFRYJDPER-UHFFFAOYSA-N
MW242.04 g/mol
LogP1.28
Rot. Bonds1

About CID 145029926

CID 145029926 (PubChem CID 145029926) has the molecular formula C13H11BO4 and a molecular weight of 242.04 g/mol.

Molecular Properties

Compound NameCID 145029926
PubChem CID145029926
Molecular FormulaC13H11BO4
Molecular Weight242.04 g/mol
Exact Mass242.08
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c(-c2ccc(C)cc2)c1O
InChIInChI=1S/C13H11BO4/c1-6-2-4-7(5-3-6)8-10(15)9(14)12(17)13(18)11(8)16/h2-5,15-18H,1H3
InChIKeyZNRZMAFRYJDPER-UHFFFAOYSA-N
XLogP1.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.04
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 145029926 with MolForge

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

Launch Full Analysis

Related Compounds

3,5-dimethyl-6-(4-methylphenyl)benzene-1,2,4-triol
CID 101299485
ethane;6-[3-methyl-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
CID 142352741
CID 167515883
CID 167515883
6-(4-propan-2-ylphenyl)benzene-1,2,3,4,5-pentol
CID 163506374
2,3-bis(4-methylphenyl)phenol
CID 175749747
3,4-bis(4-methylphenyl)benzene-1,2-diol
CID 175325124
5-methyl-6-(4-methylphenyl)benzene-1,2,4-triol
CID 101299805
2-[4-(2,5-dihydroxy-3,4,6-trimethylphenyl)phenyl]-3,5,6-trimethylbenzene-1,4-diol
CID 139945789
CID 165401869
CID 165401869
6-[10-(4-methylphenyl)-9-phenanthren-2-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 91497188
2-hydroxy-3-(4-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 146178966
CID 165401868
CID 165401868

Frequently Asked Questions

What is the IUPAC name of CID 145029926?
The IUPAC name of CID 145029926 (CID 145029926) is not available.
What is the SMILES notation for CID 145029926?
The canonical SMILES for CID 145029926 is [B]c1c(O)c(O)c(O)c(-c2ccc(C)cc2)c1O.
What is the InChIKey of CID 145029926?
The InChIKey is ZNRZMAFRYJDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO4/c1-6-2-4-7(5-3-6)8-10(15)9(14)12(17)13(18)11(8)16/h2-5,15-18H,1H3.
What are the key properties of CID 145029926?
CID 145029926 has a molecular weight of 242.04 g/mol, XLogP of 1.28, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145029926 is sourced from PubChem (CID 145029926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).