CID 87157763

C7H12BFO3 — CID 87157763

IUPAC—
SMILES[B][C@@H]1CO[C@H](CO)C(O)[C@@]1(C)F
InChIInChI=1S/C7H12BFO3/c1-7(9)5(8)3-12-4(2-10)6(7)11/h4-6,10-11H,2-3H2,1H3/t4-,5-,6?,7+/m1/s1
InChIKeyCDNNPIXUUYSCRJ-FYBJJZIISA-N
MW173.98 g/mol
LogP-0.58
Rot. Bonds1

About CID 87157763

CID 87157763 (PubChem CID 87157763) has the molecular formula C7H12BFO3 and a molecular weight of 173.98 g/mol.

Molecular Properties

Compound NameCID 87157763
PubChem CID87157763
Molecular FormulaC7H12BFO3
Molecular Weight173.98 g/mol
Exact Mass174.09
IUPAC Name—
SMILES[B][C@@H]1CO[C@H](CO)C(O)[C@@]1(C)F
InChIInChI=1S/C7H12BFO3/c1-7(9)5(8)3-12-4(2-10)6(7)11/h4-6,10-11H,2-3H2,1H3/t4-,5-,6?,7+/m1/s1
InChIKeyCDNNPIXUUYSCRJ-FYBJJZIISA-N
XLogP-0.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.98
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
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 87157763?
The IUPAC name of CID 87157763 (CID 87157763) is not available.
What is the SMILES notation for CID 87157763?
The canonical SMILES for CID 87157763 is [B][C@@H]1CO[C@H](CO)C(O)[C@@]1(C)F.
What is the InChIKey of CID 87157763?
The InChIKey is CDNNPIXUUYSCRJ-FYBJJZIISA-N. The full InChI is InChI=1S/C7H12BFO3/c1-7(9)5(8)3-12-4(2-10)6(7)11/h4-6,10-11H,2-3H2,1H3/t4-,5-,6?,7+/m1/s1.
What are the key properties of CID 87157763?
CID 87157763 has a molecular weight of 173.98 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87157763 is sourced from PubChem (CID 87157763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).