Molecule

ID:60408

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₂
Molecular Mass
178.14814
Exact Mass
178.04907545
Charge
0
InChI
InChI=1S/C7H6N4O2/c1-4-2-3-11-5(6(12)13)9-10-7(11)8-4/h2-3H,1H3,(H,12,13)
InChIKey
OKHCRVRHLQRYGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c(n1)nnc2C(=O)O
Isomeric Smiles
n12c(nnc1nc(cc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0816839
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.374619
LogD (pH = 7.4)
-4.450769
Log P
-0.9866588
Molar Refractivity
46.3307
Polarizability
15.784258
Polar Surface Area
80.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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