Molecule

ID:76561

General Information
Structure
Molecular Formula
C₆H₅ClN₂O₃
Molecular Mass
188.5685
Exact Mass
187.99886971
Charge
0
InChI
InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
InChIKey
TWLMSPNQBKSXOP-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1O)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(c(c1)N)O)Cl)[O-]
Calculated Properties
JChem
Acid pKa
6.4570394
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.339571
LogD (pH = 7.4)
0.42230442
Log P
1.3847834
Molar Refractivity
43.8646
Polarizability
16.019592
Polar Surface Area
89.39
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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