Molecule

ID:79009

General Information
Structure
Molecular Formula
C₇H₈N₄O₃
Molecular Mass
196.16342
Exact Mass
196.05964014
Charge
0
InChI
InChI=1S/C7H8N4O3/c8-6-2-1-4(11(13)14)3-5(6)7(12)10-9/h1-3H,8-9H2,(H,10,12)
InChIKey
JANMRHYTBQZQFK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(ccc1N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)N)C(=O)NN)[O-]
Calculated Properties
JChem
Acid pKa
13.698685
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.28764766
LogD (pH = 7.4)
0.2884581
Log P
0.28846866
Molar Refractivity
51.6456
Polarizability
17.72436
Polar Surface Area
126.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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