Molecule

ID:74013

General Information
Structure
Molecular Formula
C₈H₆N₄O₂
Molecular Mass
190.15884
Exact Mass
190.04907545
Charge
0
InChI
InChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2
InChIKey
XWPXFMYATLQBKY-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1onc2c1CCc1c2ccnn1
Isomeric Smiles
n1c2c3ccnnc3CCc2[n+](o1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.9859453
LogD (pH = 7.4)
-0.9859006
Log P
-0.9859
Molar Refractivity
69.838
Polarizability
17.968285
Polar Surface Area
77.27
Rotatable Bonds
0
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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