Molecule

ID:34450

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c1-15-9(14)7-3-2-4-8(5-7)13-6-10-11-12-13/h2-6H,1H3
InChIKey
KBAUVVGYZQRNKV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)n1cnnn1
Isomeric Smiles
n1(cnnn1)c1cccc(c1)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.014147
LogD (pH = 7.4)
1.0141472
Log P
1.0141472
Molar Refractivity
55.0182
Polarizability
20.114422
Polar Surface Area
69.9
Rotatable Bonds
3
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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