Molecule

ID:32801

General Information
Structure
MolImage
Molecular Formula
C₇H₆BFO₃
Molecular Mass
167.9301432
Exact Mass
168.03940267
Charge
0
InChI
InChI=1S/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
InChIKey
NZNRMUVHUVCIBR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1F)B(O)O
Isomeric Smiles
c1(cc(c(cc1)C=O)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.458225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4543247
LogD (pH = 7.4)
1.4185776
Log P
1.4548
Molar Refractivity
37.4039
Polarizability
15.178439
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation