Molecule

ID:84101

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂ClNO₄
Molecular Mass
353.75588
Exact Mass
353.04548555
Charge
0
InChI
InChI=1S/C19H12ClNO4/c20-15-6-4-13(5-7-15)18(22)10-8-17-9-11-19(25-17)14-2-1-3-16(12-14)21(23)24/h1-12H
InChIKey
GASMKFGEAHHJFU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)Cl)[O-]
Calculated Properties
JChem
Polar Surface Area
76.03
Rotatable Bonds
5
Lipinski's Rule of Five
false
Acid pKa
15.045878
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.061827
LogD (pH = 7.4)
5.061827
Log P
5.061827
Molar Refractivity
96.4111
Polarizability
36.872272
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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