Molecule

ID:61642

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-2-1-4-5(11-7)3-6(10-4)8(12)13/h1-3,10H,(H,12,13)
InChIKey
LTAXMSVURJPVQV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)cc([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1)nc(cc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6065953
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24708907
LogD (pH = 7.4)
-1.6985079
Log P
1.6419916
Molar Refractivity
47.6154
Polarizability
18.93604
Polar Surface Area
65.98
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