CID 163861457

C5H7BO3 — CID 163861457

IUPAC—
SMILES[B]C1OC[C@@H](OC)C1=O
InChIInChI=1S/C5H7BO3/c1-8-3-2-9-5(6)4(3)7/h3,5H,2H2,1H3/t3-,5?/m1/s1
InChIKeyJPDJDDFMTFPZEV-VXPOTGITSA-N
MW125.92 g/mol
LogP-0.90
Rot. Bonds1

About CID 163861457

CID 163861457 (PubChem CID 163861457) has the molecular formula C5H7BO3 and a molecular weight of 125.92 g/mol.

Molecular Properties

Compound NameCID 163861457
PubChem CID163861457
Molecular FormulaC5H7BO3
Molecular Weight125.92 g/mol
Exact Mass126.05
IUPAC Name—
SMILES[B]C1OC[C@@H](OC)C1=O
InChIInChI=1S/C5H7BO3/c1-8-3-2-9-5(6)4(3)7/h3,5H,2H2,1H3/t3-,5?/m1/s1
InChIKeyJPDJDDFMTFPZEV-VXPOTGITSA-N
XLogP-0.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.92
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163861457?
The IUPAC name of CID 163861457 (CID 163861457) is not available.
What is the SMILES notation for CID 163861457?
The canonical SMILES for CID 163861457 is [B]C1OC[C@@H](OC)C1=O.
What is the InChIKey of CID 163861457?
The InChIKey is JPDJDDFMTFPZEV-VXPOTGITSA-N. The full InChI is InChI=1S/C5H7BO3/c1-8-3-2-9-5(6)4(3)7/h3,5H,2H2,1H3/t3-,5?/m1/s1.
What are the key properties of CID 163861457?
CID 163861457 has a molecular weight of 125.92 g/mol, XLogP of -0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163861457 is sourced from PubChem (CID 163861457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).