Molecule

ID:103217

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈ClNO
Molecular Mass
345.90612
Exact Mass
345.1859422
Charge
0
InChI
InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H
InChIKey
AVZIYZHXZAYGJS-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1.Cl
Isomeric Smiles
Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
4.07
H Donor
1
Polar Surface Area
23.47
Rotatable Bonds
6
JChem
Polar Surface Area
23.47
H Donor
1
H Acceptors
2
Rotatable Bonds
6
Lipinski's Rule of Five
true
Log P
4.22
LogD (pH = 5.5)
0.92
LogD (pH = 7.4)
2.39
Acid pKa
13.40
Molar Refractivity
96.92
Polarizability
37.90
LOG S
-3.36
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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