Molecule

ID:29512

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇Cl₂NO₂
Molecular Mass
444.39338
Exact Mass
443.14188447
Charge
0
InChI
InChI=1S/C25H27Cl2NO2/c26-21-10-15-25(24(27)19-21)30-17-5-4-16-28-22-11-13-23(14-12-22)29-18-6-9-20-7-2-1-3-8-20/h1-3,7-8,10-15,19,28H,4-6,9,16-18H2
InChIKey
IRMOCGVPGNWLOG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCCCCNc1ccc(cc1)OCCCc1ccccc1
Isomeric Smiles
c1(cc(ccc1OCCCCNc1ccc(cc1)OCCCc1ccccc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.475966
LogD (pH = 7.4)
7.153913
Log P
7.175517
Molar Refractivity
126.3554
Polarizability
48.56745
Polar Surface Area
30.49
Rotatable Bonds
12
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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