Molecule

ID:68883

General Information
Structure
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Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChIKey
KWIXNFOTNVKIGM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
Nc1c(ccc(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
18.042574
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6883453
LogD (pH = 7.4)
1.6883487
Log P
1.6883488
Molar Refractivity
41.8837
Polarizability
15.317025
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
No Data Available
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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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