Molecule

ID:41514

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c15-8-9-1-3-10(4-2-9)12-6-5-11(7-13-12)14(16)17/h1-8H
InChIKey
YIRZRDALQHIURV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)c1ccc(cc1)C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4411328
LogD (pH = 7.4)
2.4411356
Log P
2.4411356
Molar Refractivity
62.574
Polarizability
24.13221
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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