Molecule

ID:75656

General Information
Structure
Molecular Formula
C₇H₇BClNO₃
Molecular Mass
199.39938
Exact Mass
199.02075117
Charge
0
InChI
InChI=1S/C7H7BClNO3/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
YFWFJKMZBNMWMC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)C(=O)N)B(O)O
Isomeric Smiles
Clc1cc(cc(c1)C(=O)N)B(O)O
Calculated Properties
JChem
Acid pKa
8.507555
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8084753
LogD (pH = 7.4)
0.7764265
Log P
0.8089
Molar Refractivity
44.4867
Polarizability
18.323963
Polar Surface Area
83.55
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
暂无数据
点击上传数据
References
Bioactivity
Navigation