CID 69327778

C7H7BFO3 — CID 69327778

IUPAC—
SMILESFc1cc2ccc1OC2.O[B]O
InChIInChI=1S/C7H5FO.BH2O2/c8-6-3-5-1-2-7(6)9-4-5;2-1-3/h1-3H,4H2;2-3H
InChIKeyAFQRNUWCAAQUBY-UHFFFAOYSA-N
MW168.94 g/mol
LogP0.22
Rot. Bonds

About CID 69327778

CID 69327778 (PubChem CID 69327778) has the molecular formula C7H7BFO3 and a molecular weight of 168.94 g/mol.

Molecular Properties

Compound NameCID 69327778
PubChem CID69327778
Molecular FormulaC7H7BFO3
Molecular Weight168.94 g/mol
Exact Mass169.05
IUPAC Name—
SMILESFc1cc2ccc1OC2.O[B]O
InChIInChI=1S/C7H5FO.BH2O2/c8-6-3-5-1-2-7(6)9-4-5;2-1-3/h1-3H,4H2;2-3H
InChIKeyAFQRNUWCAAQUBY-UHFFFAOYSA-N
XLogP0.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.94
LogP ≤ 50.22
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 69327778?
The IUPAC name of CID 69327778 (CID 69327778) is not available.
What is the SMILES notation for CID 69327778?
The canonical SMILES for CID 69327778 is Fc1cc2ccc1OC2.O[B]O.
What is the InChIKey of CID 69327778?
The InChIKey is AFQRNUWCAAQUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.BH2O2/c8-6-3-5-1-2-7(6)9-4-5;2-1-3/h1-3H,4H2;2-3H.
What are the key properties of CID 69327778?
CID 69327778 has a molecular weight of 168.94 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69327778 is sourced from PubChem (CID 69327778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).