Molecule

ID:67136

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-7-5-2-3-8-4-6(5)9(10)11/h2-4H,1H3,(H,7,8)
InChIKey
JFOMNWVBOHVZGU-UHFFFAOYSA-N
Canonic Smiles
CNc1ccncc1[N+](=O)[O-]
Isomeric Smiles
c1c(c(ccn1)NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.715137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8000706
LogD (pH = 7.4)
0.81809974
Log P
0.8183357
Molar Refractivity
40.4154
Polarizability
14.342808
Polar Surface Area
68.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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