Molecule

ID:46247

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉Cl₂NO
Molecular Mass
394.37776
Exact Mass
393.16261991
Charge
0
InChI
InChI=1S/C22H28ClNO.ClH/c1-22(2,18-6-4-3-5-7-18)19-8-9-21(20(23)16-19)25-15-12-17-10-13-24-14-11-17;/h3-9,16-17,24H,10-15H2,1-2H3;1H
InChIKey
PTUHZRMTBYRLAN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OCCC1CCNCC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(cc1)OCCC1CCNCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3378675
LogD (pH = 7.4)
2.7942576
Log P
5.5694532
Molar Refractivity
116.2337
Polarizability
41.635406
Polar Surface Area
21.26
Rotatable Bonds
6
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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