Molecule

ID:64495

General Information
Structure
MolImage
Molecular Formula
C₅H₅BClNO₂
Molecular Mass
157.3627
Exact Mass
157.01018649
Charge
0
InChI
InChI=1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
InChIKey
NJXYBTMCTZAUEE-UHFFFAOYSA-N
Canonic Smiles
OB(c1cncc(c1)Cl)O
Isomeric Smiles
c1(B(O)O)cc(Cl)cnc1
Calculated Properties
JChem
Acid pKa
8.285194
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.84504604
LogD (pH = 7.4)
0.79298604
Log P
0.8459
Molar Refractivity
33.2514
Polarizability
14.576675
Polar Surface Area
53.35
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