Molecule

ID:78805

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₅
Molecular Mass
333.72318
Exact Mass
333.04040017
Charge
0
InChI
InChI=1S/C16H12ClNO5/c1-2-23-16(20)12-6-4-3-5-11(12)15(19)10-7-8-13(17)14(9-10)18(21)22/h3-9H,2H2,1H3
InChIKey
UHIHLTDQQZLRIJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)C(=O)c1ccccc1C(=O)OCC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.3369126
LogD (pH = 7.4)
4.3369126
Log P
4.3369126
Molar Refractivity
85.5369
Polarizability
32.082897
Polar Surface Area
89.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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