Molecule

ID:41376

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₂
Molecular Mass
154.12674
Exact Mass
154.04907545
Charge
0
InChI
InChI=1S/C5H6N4O2/c6-8-5-2-1-4(3-7-5)9(10)11/h1-3H,6H2,(H,7,8)
InChIKey
DDWAPSXNXHYQLK-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(NN)cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.654585
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.66091144
LogD (pH = 7.4)
0.681359
Log P
0.68165773
Molar Refractivity
41.246
Polarizability
13.958237
Polar Surface Area
96.76
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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