Molecule

ID:67640

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
IFXKXCLVKQVVDI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)N
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)N)O
Calculated Properties
JChem
Acid pKa
4.568522
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0368923
LogD (pH = 7.4)
-0.73044896
Log P
2.0559475
Molar Refractivity
42.8194
Polarizability
15.732084
Polar Surface Area
63.32
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