Molecule

ID:41517

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c15-8-9-3-5-10(6-4-9)12-11(14(16)17)2-1-7-13-12/h1-8H
InChIKey
LOARMPVDLIAIOJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1cnc(c(c1)[N+](=O)[O-])c1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4411216
LogD (pH = 7.4)
2.4411354
Log P
2.4411356
Molar Refractivity
62.574
Polarizability
24.138647
Polar Surface Area
75.78
Rotatable Bonds
3
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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