CID 174004936

C7H10BO6 — CID 174004936

IUPAC—
SMILESCOCC([B]C1COC(=O)O1)OC=O
InChIInChI=1S/C7H10BO6/c1-11-2-5(13-4-9)8-6-3-12-7(10)14-6/h4-6H,2-3H2,1H3
InChIKeyXCWGWOGRDATKFA-UHFFFAOYSA-N
MW200.96 g/mol
LogP-0.67
Rot. Bonds6

About CID 174004936

CID 174004936 (PubChem CID 174004936) has the molecular formula C7H10BO6 and a molecular weight of 200.96 g/mol.

Molecular Properties

Compound NameCID 174004936
PubChem CID174004936
Molecular FormulaC7H10BO6
Molecular Weight200.96 g/mol
Exact Mass201.06
IUPAC Name—
SMILESCOCC([B]C1COC(=O)O1)OC=O
InChIInChI=1S/C7H10BO6/c1-11-2-5(13-4-9)8-6-3-12-7(10)14-6/h4-6H,2-3H2,1H3
InChIKeyXCWGWOGRDATKFA-UHFFFAOYSA-N
XLogP-0.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.96
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 174004936 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 174004936?
The IUPAC name of CID 174004936 (CID 174004936) is not available.
What is the SMILES notation for CID 174004936?
The canonical SMILES for CID 174004936 is COCC([B]C1COC(=O)O1)OC=O.
What is the InChIKey of CID 174004936?
The InChIKey is XCWGWOGRDATKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BO6/c1-11-2-5(13-4-9)8-6-3-12-7(10)14-6/h4-6H,2-3H2,1H3.
What are the key properties of CID 174004936?
CID 174004936 has a molecular weight of 200.96 g/mol, XLogP of -0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174004936 is sourced from PubChem (CID 174004936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).