Molecule

ID:81096

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₂
Molecular Mass
168.15332
Exact Mass
168.06472552
Charge
0
InChI
InChI=1S/C6H8N4O2/c1-9(7)6-5(10(11)12)3-2-4-8-6/h2-4H,7H2,1H3
InChIKey
YUPKCYOYHLBERF-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncccc1[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1cccnc1N(N)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6909551
LogD (pH = 7.4)
0.72807896
Log P
0.72857386
Molar Refractivity
55.0513
Polarizability
15.778681
Polar Surface Area
87.97
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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