Molecule

ID:42485

General Information
Structure
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-8-3-4-9(7)5-6/h1-5H
InChIKey
RXZZQEFTZIHXRI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2n(c1)ccn2
Isomeric Smiles
c1cc(cn2c1ncc2)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.34771255
LogD (pH = 7.4)
0.69190365
Log P
0.69953364
Molar Refractivity
42.2569
Polarizability
15.215886
Polar Surface Area
60.44
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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