Molecule

ID:40293

General Information
Structure
Molecular Formula
C₈H₅N₃O₂
Molecular Mass
175.1442
Exact Mass
175.03817642
Charge
0
InChI
InChI=1S/C8H5N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-5H
InChIKey
YLKFDRWBZAALPN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nccn2
Isomeric Smiles
c1(cc2nccnc2cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2390531
LogD (pH = 7.4)
1.2390624
Log P
1.2390625
Molar Refractivity
44.7751
Polarizability
17.919634
Polar Surface Area
71.6
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
No Data Available
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Molecule Details
References
Bioactivity
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