Molecule

ID:29331

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇Cl₂NO₂
Molecular Mass
396.35058
Exact Mass
395.14188447
Charge
0
InChI
InChI=1S/C21H27Cl2NO2/c1-16(2)11-14-25-19-8-6-18(7-9-19)24-12-3-4-13-26-21-10-5-17(22)15-20(21)23/h5-10,15-16,24H,3-4,11-14H2,1-2H3
InChIKey
GYOROTWUICRJEY-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1)NCCCCOc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(cc(ccc1OCCCCNc1ccc(cc1)OCCC(C)C)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.629176
LogD (pH = 7.4)
6.307128
Log P
6.328732
Molar Refractivity
110.809
Polarizability
42.734207
Polar Surface Area
30.49
Rotatable Bonds
11
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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