Molecule

ID:122942

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₂
Molecular Mass
178.14814
Exact Mass
178.04907545
Charge
0
InChI
InChI=1S/C7H6N4O2/c1-4-5(6(12)13)2-8-7-9-3-10-11(4)7/h2-3H,1H3,(H,12,13)
InChIKey
FWOKDIPFAIFLOF-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnc2n1ncn2)C(=O)O
Isomeric Smiles
c1(c(n2c(ncn2)nc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4804232
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9408618
LogD (pH = 7.4)
-3.3114643
Log P
0.06969682
Molar Refractivity
56.0108
Polarizability
15.760839
Polar Surface Area
80.38
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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