Molecule

ID:54681

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H2,8,9)(H,10,11)
InChIKey
XELVYABXHBMJRZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)cc(c1)C(=O)O
Isomeric Smiles
c1(cc(cc(n1)Cl)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.323241
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.20011646
LogD (pH = 7.4)
-1.9431925
Log P
1.0029098
Molar Refractivity
42.0373
Polarizability
14.979799
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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