Molecule

ID:33846

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c7-2-1-3-9-5-6(4-8-9)10(11)12/h4-5H,1,3H2
InChIKey
AVGYTRKUYWYTNV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(nc1)CCC#N
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.11403369
LogD (pH = 7.4)
0.11403496
Log P
0.11403497
Molar Refractivity
52.0494
Polarizability
14.531231
Polar Surface Area
87.43
Rotatable Bonds
3
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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