Molecule

ID:14033

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂
Molecular Mass
190.15884
Exact Mass
190.04907545
Charge
0
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
InChIKey
UNTMKIYQHROFCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1cnnn1
Isomeric Smiles
c1(n2cnnn2)cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.925064
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9132953
LogD (pH = 7.4)
-2.53221
Log P
0.66825306
Molar Refractivity
50.2491
Polarizability
18.043911
Polar Surface Area
80.9
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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