Molecule

ID:69930

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H7N3O2.ClH/c7-8-5-3-1-2-4-6(5)9(10)11;/h1-4,8H,7H2;1H
InChIKey
XCUBVSAYUSFHNN-UHFFFAOYSA-N
Canonic Smiles
NNc1ccccc1[N+](=O)[O-].Cl
Isomeric Smiles
N(N)c1c(cccc1)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
13.937985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8925923
LogD (pH = 7.4)
1.9540302
Log P
1.9548726
Molar Refractivity
42.0852
Polarizability
14.794445
Polar Surface Area
81.19
Rotatable Bonds
2
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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