Molecule

ID:19162

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H7N3O2.ClH/c7-8-5-1-3-6(4-2-5)9(10)11;/h1-4,8H,7H2;1H
InChIKey
ZWWXDCOPVYATOQ-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
Cl.c1c(ccc(c1)NN)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.980965
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1777129
LogD (pH = 7.4)
1.3030163
Log P
1.3048726
Molar Refractivity
42.0852
Polarizability
14.791496
Polar Surface Area
81.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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