Molecule

ID:1328

General Information
Structure
Molecular Formula
C₁₈H₂₅NO₂
Molecular Mass
287.3966
Exact Mass
287.18852905
Charge
0
InChI
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
InChIKey
KGYFOSCXVAXULR-UHFFFAOYSA-N
Canonic Smiles
C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1
Isomeric Smiles
O(C1(C(CN(CC1)C)CC=C)c1ccccc1)C(=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.07791951
LogD (pH = 7.4)
1.5737587
Log P
3.362605
Molar Refractivity
85.6555
Polarizability
33.75848
Polar Surface Area
29.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.82
LOG S
-3.79
Solubility (Water)
4.62e-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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