Molecule

ID:28515

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅O₂
Molecular Mass
193.16278
Exact Mass
193.05997449
Charge
0
InChI
InChI=1S/C7H7N5O2/c1-4-6(12-2-8-9-3-12)5(7(13)14)11-10-4/h2-3H,1H3,(H,10,11)(H,13,14)
InChIKey
CFTPTAFMQJOAPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1n1cnnc1)C
Isomeric Smiles
c1(c(n2cnnc2)c([nH]n1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.069915
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.2436075
LogD (pH = 7.4)
-5.4011803
Log P
-2.1243217
Molar Refractivity
59.9439
Polarizability
17.573908
Polar Surface Area
96.69
Rotatable Bonds
2
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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