CID 58757880

C12H17BFO2- — CID 58757880

IUPAC—
SMILESCOCOCCCC[B-]c1ccccc1F
InChIInChI=1S/C12H17BFO2/c1-15-10-16-9-5-4-8-13-11-6-2-3-7-12(11)14/h2-3,6-7H,4-5,8-10H2,1H3/q-1
InChIKeyNJAAUKIYASHNHO-UHFFFAOYSA-N
MW223.08 g/mol
LogP1.97
Rot. Bonds8

About CID 58757880

CID 58757880 (PubChem CID 58757880) has the molecular formula C12H17BFO2- and a molecular weight of 223.08 g/mol.

Molecular Properties

Compound NameCID 58757880
PubChem CID58757880
Molecular FormulaC12H17BFO2-
Molecular Weight223.08 g/mol
Exact Mass223.13
IUPAC Name—
SMILESCOCOCCCC[B-]c1ccccc1F
InChIInChI=1S/C12H17BFO2/c1-15-10-16-9-5-4-8-13-11-6-2-3-7-12(11)14/h2-3,6-7H,4-5,8-10H2,1H3/q-1
InChIKeyNJAAUKIYASHNHO-UHFFFAOYSA-N
XLogP1.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 58757880 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 58757880?
The IUPAC name of CID 58757880 (CID 58757880) is not available.
What is the SMILES notation for CID 58757880?
The canonical SMILES for CID 58757880 is COCOCCCC[B-]c1ccccc1F.
What is the InChIKey of CID 58757880?
The InChIKey is NJAAUKIYASHNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFO2/c1-15-10-16-9-5-4-8-13-11-6-2-3-7-12(11)14/h2-3,6-7H,4-5,8-10H2,1H3/q-1.
What are the key properties of CID 58757880?
CID 58757880 has a molecular weight of 223.08 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58757880 is sourced from PubChem (CID 58757880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).