Molecule

ID:67635

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
InChIKey
ZCWXYZBQDNFULS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
Nc1c(ccc(c1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.41108
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3383486
LogD (pH = 7.4)
2.3383486
Log P
2.3383486
Molar Refractivity
41.8837
Polarizability
15.31643
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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