Molecule

ID:32728

General Information
Structure
MolImage
Molecular Formula
C₇H₇BClFO₂
Molecular Mass
188.3916832
Exact Mass
188.02116576
Charge
0
InChI
InChI=1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey
OXBULPFGOYOICC-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Cl)ccc(c1F)C)O
Isomeric Smiles
c1(c(c(ccc1Cl)C)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.8966494
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7627707
LogD (pH = 7.4)
2.6448135
Log P
2.7645
Molar Refractivity
40.6659
Polarizability
16.937113
Polar Surface Area
40.46
Rotatable Bonds
1
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