Molecule

ID:1256

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₂O₂
Molecular Mass
352.46992
Exact Mass
352.21507815
Charge
0
InChI
InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
InChIKey
JEFVHLMGRUJLET-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N(c1ccccc1)C1CCN(CC1)CC(c1ccccc1)O
Isomeric Smiles
OC(CN1CCC(N(c2ccccc2)C(=O)CC)CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.111604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19146234
LogD (pH = 7.4)
1.9639229
Log P
2.8965025
Molar Refractivity
104.69
Polarizability
40.963505
Polar Surface Area
43.78
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-3.49
Solubility (Water)
1.14e-01 g/l
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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