Molecule

ID:53735

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂
Molecular Mass
180.16402
Exact Mass
180.06472552
Charge
0
InChI
InChI=1S/C7H8N4O2/c1-3-4-5(11(2)10-3)8-7(13)9-6(4)12/h1-2H3,(H2,8,9,12,13)
InChIKey
KRFICIQQGGJWCX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)n(C)nc2C
Isomeric Smiles
c12c(c(=O)[nH]c(=O)[nH]1)c(nn2C)C
Calculated Properties
JChem
Acid pKa
9.166929
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.045376047
LogD (pH = 7.4)
0.03818912
Log P
0.045468815
Molar Refractivity
56.5243
Polarizability
15.974731
Polar Surface Area
76.02
Rotatable Bonds
0
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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