Molecule

ID:69158

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-4-2-1-3(8)5(9-4)6(10)11/h1-2H,8H2,(H,10,11)
InChIKey
TXGSKLHDWJCBDC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(n1)C(=O)O)N
Isomeric Smiles
c1(c(ccc(n1)Cl)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.292611
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.21190813
LogD (pH = 7.4)
-1.5247375
Log P
1.4443026
Molar Refractivity
41.3518
Polarizability
14.974255
Polar Surface Area
76.21
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
暂无数据
点击上传数据
References
Bioactivity
Navigation