Molecule

ID:12955

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H7N3O2.ClH/c7-9-5-4(6(10)11)2-1-3-8-5;/h1-3H,7H2,(H,8,9)(H,10,11);1H
InChIKey
DRHWFYLEQVYZLA-UHFFFAOYSA-N
Canonic Smiles
NNc1ncccc1C(=O)O.Cl
Isomeric Smiles
c1cnc(c(c1)C(=O)O)NN.Cl
Calculated Properties
JChem
Acid pKa
2.0309603
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.67057484
LogD (pH = 7.4)
-0.7033943
Log P
-0.6711705
Molar Refractivity
41.1775
Polarizability
14.391857
Polar Surface Area
88.24
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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