Molecule
ID:74695
General Information
Molecular Formula
C₇H₆N₄O₂
Molecular Mass
178.14814
Exact Mass
178.04907545
Charge
0
InChI
InChI=1S/C7H6N4O2/c8-6-4(7(12)13)3-9-5-1-2-10-11(5)6/h1-3H,8H2,(H,12,13)
InChIKey
YUMBOSULVMIULD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1N)ncc2
Isomeric Smiles
n1ccc2n1c(c(cn2)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.4098873
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9915897
LogD (pH = 7.4)
-2.7326348
Log P
0.22092058
Molar Refractivity
54.9835
Polarizability
15.982508
Polar Surface Area
93.51
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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