Molecule

ID:35246

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₆
Molecular Mass
200.20002
Exact Mass
200.08104429
Charge
0
InChI
InChI=1S/C9H8N6/c10-13-9-12-8-7(14-15-9)5-3-1-2-4-6(5)11-8/h1-4H,10H2,(H2,11,12,13,15)
InChIKey
YLPMAXDBFIGJGF-UHFFFAOYSA-N
Canonic Smiles
NNc1nnc2c(n1)[nH]c1c2cccc1
Isomeric Smiles
c12c(nnc(n1)NN)c1c([nH]2)cccc1
Calculated Properties
JChem
Acid pKa
-1.0611147
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8477825
LogD (pH = 7.4)
-0.018212348
Log P
1.0113463
Molar Refractivity
59.2331
Polarizability
22.277613
Polar Surface Area
92.51
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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