Molecule

ID:22269

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3,(H2,7,8)
InChIKey
JLPYUDJJBGYXEZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)C)N
Isomeric Smiles
c1(cnc(c(c1)C)N)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.97431815
LogD (pH = 7.4)
0.9745081
Log P
0.97451055
Molar Refractivity
40.2767
Polarizability
14.273933
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.78604
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
References
Bioactivity
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