Molecule

ID:30683

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-2-4-7(5-3-6)9(14)15/h2-5H,1H3,(H,14,15)
InChIKey
UIFGGGQNSDTGGO-UHFFFAOYSA-N
Canonic Smiles
Cn1nnc(n1)c1ccc(cc1)C(=O)O
Isomeric Smiles
n1c(nnn1C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.694708
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.04467755
LogD (pH = 7.4)
-1.5831231
Log P
1.7603059
Molar Refractivity
75.8924
Polarizability
19.796741
Polar Surface Area
80.9
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
References
Bioactivity
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