Molecule

ID:36942

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₂
Molecular Mass
178.14814
Exact Mass
178.04907545
Charge
0
InChI
InChI=1S/C7H6N4O2/c1-5-2-7-8-3-6(11(12)13)4-10(7)9-5/h2-4H,1H3
InChIKey
ISYFTACZOMWTCK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn2nc(cc2nc1)C
Isomeric Smiles
c1nc2n(cc1[N+](=O)[O-])nc(c2)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.72406393
LogD (pH = 7.4)
0.7243237
Log P
0.72432697
Molar Refractivity
55.6898
Polarizability
16.129536
Polar Surface Area
76.01
Rotatable Bonds
1
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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