Molecule

ID:123719

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-3-1-2-4-10-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKey
KQTLWBITNHOPQE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)c1ccccn1
Isomeric Smiles
n1c(n[nH]c1CC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.7170687
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.59430814
LogD (pH = 7.4)
-2.1606438
Log P
1.189234
Molar Refractivity
62.5865
Polarizability
19.88125
Polar Surface Area
91.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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