Molecule

ID:84447

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₇
Molecular Mass
203.20396
Exact Mass
203.09194332
Charge
0
InChI
InChI=1S/C8H9N7/c9-7-12-6(13-8(14-7)15-10)5-2-1-3-11-4-5/h1-4H,10H2,(H3,9,12,13,14,15)
InChIKey
PIQSNFQPEFDFCN-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(N)nc(n1)c1cccnc1
Isomeric Smiles
n1c(nc(nc1NN)N)c1cnccc1
Calculated Properties
JChem
Acid pKa
14.831534
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.8451611
LogD (pH = 7.4)
0.5303029
Log P
0.730466
Molar Refractivity
70.0749
Polarizability
20.745457
Polar Surface Area
115.63
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
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References
Bioactivity
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