Molecule

ID:53533

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈ClNO
Molecular Mass
357.91682
Exact Mass
357.1859422
Charge
0
InChI
InChI=1S/C22H27NO.ClH/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23;/h3-10,18,21,24H,11-15H2,1-2H3;1H
InChIKey
WCYWFJOJKZCSAJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1C(c1ccccc1C)(C1CN2CCC1CC2)O.Cl
Isomeric Smiles
C(C1CN2CCC1CC2)(c1c(C)cccc1)(c1c(C)cccc1)O.Cl
Calculated Properties
JChem
Acid pKa
13.193297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.972726
LogD (pH = 7.4)
2.5914218
Log P
4.144478
Molar Refractivity
100.317
Polarizability
38.917774
Polar Surface Area
23.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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