Molecule

ID:78300

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c1-3-4(5(10)11)2-8-6(7)9-3/h2H,1H3,(H,10,11)
InChIKey
DSEHPQBQVDLHSK-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)C)C(=O)O
Isomeric Smiles
n1c(c(cnc1Cl)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.647796
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.101999
LogD (pH = 7.4)
-2.5785217
Log P
0.7472389
Molar Refractivity
40.0686
Polarizability
14.803254
Polar Surface Area
63.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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