Molecule

ID:30872

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂
Molecular Mass
190.15884
Exact Mass
190.04907545
Charge
0
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChIKey
GEKBULKUEADYRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.6642325
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8394123
LogD (pH = 7.4)
-3.909486
Log P
0.9113888
Molar Refractivity
60.6764
Polarizability
18.049461
Polar Surface Area
91.76
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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