Molecule

ID:1319

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₂O
Molecular Mass
336.47052
Exact Mass
336.22016353
Charge
0
InChI
InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
InChIKey
OKTLVZBUKMRPLL-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCC(CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1
Isomeric Smiles
O=C(N(C1CCN(CC1)C(Cc1ccccc1)C)c1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.32922378
LogD (pH = 7.4)
1.9213341
Log P
3.5315378
Molar Refractivity
103.2744
Polarizability
40.300083
Polar Surface Area
23.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.09
LOG S
-4.19
Solubility (Water)
2.20e-02 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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