Molecule

ID:81522

General Information
Structure
Molecular Formula
C₅H₉N₅O₂
Molecular Mass
171.15726
Exact Mass
171.07562455
Charge
0
InChI
InChI=1S/C5H9N5O2/c1-3-4(10(11)12)5(7-6)9(2)8-3/h7H,6H2,1-2H3
InChIKey
CAORIXXJMUEMIO-UHFFFAOYSA-N
Canonic Smiles
NNc1n(C)nc(c1[N+](=O)[O-])C
Isomeric Smiles
n1(c(c(c(n1)C)[N+](=O)[O-])NN)C
Calculated Properties
JChem
Acid pKa
16.704594
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5743401
LogD (pH = 7.4)
0.60301584
Log P
0.60339385
Molar Refractivity
55.8376
Polarizability
15.251535
Polar Surface Area
101.69
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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