Molecule

ID:51142

General Information
Structure
Molecular Formula
C₂₀H₁₄ClNO₅
Molecular Mass
383.78186
Exact Mass
383.05605023
Charge
0
InChI
InChI=1S/C20H14ClNO5/c21-16-11-17(22(24)25)19(26-13-14-7-3-1-4-8-14)18(12-16)27-20(23)15-9-5-2-6-10-15/h1-12H,13H2
InChIKey
QUIUWTKZBFJJMP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(OC(=O)c2ccccc2)c(c(c1)[N+](=O)[O-])OCc1ccccc1
Isomeric Smiles
c1([N+](=O)[O-])c(c(OC(=O)c2ccccc2)cc(c1)Cl)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.745512
LogD (pH = 7.4)
5.745512
Log P
5.745512
Molar Refractivity
101.0662
Polarizability
38.35204
Polar Surface Area
81.35
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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