Molecule

ID:130403

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄ClNO₅
Molecular Mass
405.87196
Exact Mass
405.13430055
Charge
0
InChI
InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3
InChIKey
KVCJCEKJKGLBOK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OCCN1CCOCC1)OC)C(=O)c1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)C(=O)c1cc(OC)c(OCCN2CCOCC2)c(OC)c1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.1987753
LogD (pH = 7.4)
3.361254
Log P
3.3637738
Molar Refractivity
107.9215
Polarizability
42.120586
Polar Surface Area
57.23
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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