Molecule

ID:53799

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,8H2,(H,10,11)
InChIKey
WCZUTMZMEAPPIX-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)C(=O)O)N
Isomeric Smiles
c1(cnc(cc1C(=O)O)Cl)N
Calculated Properties
JChem
Acid pKa
4.3117003
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.15515144
LogD (pH = 7.4)
-1.8959944
Log P
1.0584522
Molar Refractivity
41.7238
Polarizability
14.969508
Polar Surface Area
76.21
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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