Molecule

ID:4671

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₂
Molecular Mass
328.44852
Exact Mass
328.21507815
Charge
0
InChI
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
InChIKey
USWKTQVAABDFSY-UHFFFAOYSA-N
Canonic Smiles
COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C
Isomeric Smiles
c1(=O)c(c(c(CC)c(C)[nH]1)Cc1cccc(C)c1)N(C)CCOC
Calculated Properties
JChem
Acid pKa
11.818004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0921264
LogD (pH = 7.4)
3.1262002
Log P
3.1266675
Molar Refractivity
101.5043
Polarizability
37.862953
Polar Surface Area
41.57
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-3.61
Solubility (Water)
8.12e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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