Molecule

ID:54304

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c10-12-8(14)7-11-9(15-13-7)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,14)
InChIKey
BZYHKQDFVPBUCM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1noc(n1)c1ccccc1
Isomeric Smiles
c1(C(=O)NN)nc(on1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.0759325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1577433
LogD (pH = 7.4)
1.1580408
Log P
1.1580454
Molar Refractivity
64.9991
Polarizability
20.029882
Polar Surface Area
94.04
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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