Molecule

ID:130892

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂ClNO₃
Molecular Mass
393.94738
Exact Mass
393.20707157
Charge
0
InChI
InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
InChIKey
SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Canonic Smiles
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl
Isomeric Smiles
CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
Calculated Properties
Provided by Enamine
CLogP
4.87
H Donor
1
Polar Surface Area
49.77
Rotatable Bonds
10
JChem
Polar Surface Area
49.77
H Donor
1
H Acceptors
3
Rotatable Bonds
10
Lipinski's Rule of Five
true
Log P
4.44
LogD (pH = 5.5)
1.37
LogD (pH = 7.4)
3.06
Acid pKa
11.53
Molar Refractivity
105.26
Polarizability
40.81
LOG S
-5.25
Data Source
Names and Identifiers
Registration numbers
Properties
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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