Molecule

ID:40688

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₃
Molecular Mass
227.21546
Exact Mass
227.05824315
Charge
0
InChI
InChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H
InChIKey
MGHIIGWDUVNPPV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2729578
LogD (pH = 7.4)
3.2729578
Log P
3.2729578
Molar Refractivity
65.1029
Polarizability
25.024584
Polar Surface Area
62.89
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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