Molecule

ID:33848

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c7-3-1-4-9-5-2-6(8-9)10(11)12/h2,5H,1,4H2
InChIKey
UCIMSXFQJXRPGJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccn(n1)CCC#N
Isomeric Smiles
c1([N+](=O)[O-])nn(cc1)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7084925
LogD (pH = 7.4)
0.7084925
Log P
0.7084925
Molar Refractivity
52.3629
Polarizability
14.539449
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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