CID 157364078

C3H6BO4 — CID 157364078

IUPAC—
SMILESC=CC(=O)O.O[B]O
InChIInChI=1S/C3H4O2.BH2O2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);2-3H
InChIKeyOIJMSHHUSNOFMG-UHFFFAOYSA-N
MW116.89 g/mol
LogP-1.24
Rot. Bonds1

About CID 157364078

CID 157364078 (PubChem CID 157364078) has the molecular formula C3H6BO4 and a molecular weight of 116.89 g/mol.

Molecular Properties

Compound NameCID 157364078
PubChem CID157364078
Molecular FormulaC3H6BO4
Molecular Weight116.89 g/mol
Exact Mass117.04
IUPAC Name—
SMILESC=CC(=O)O.O[B]O
InChIInChI=1S/C3H4O2.BH2O2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);2-3H
InChIKeyOIJMSHHUSNOFMG-UHFFFAOYSA-N
XLogP-1.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.89
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157364078?
The IUPAC name of CID 157364078 (CID 157364078) is not available.
What is the SMILES notation for CID 157364078?
The canonical SMILES for CID 157364078 is C=CC(=O)O.O[B]O.
What is the InChIKey of CID 157364078?
The InChIKey is OIJMSHHUSNOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.BH2O2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);2-3H.
What are the key properties of CID 157364078?
CID 157364078 has a molecular weight of 116.89 g/mol, XLogP of -1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157364078 is sourced from PubChem (CID 157364078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).