Molecule

ID:1269

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂OS
Molecular Mass
356.52482
Exact Mass
356.19223453
Charge
0
InChI
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3
InChIKey
YPOXDUYRRSUFFG-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N(c1ccccc1)C1CCN(CC1)C(Cc1cccs1)C
Isomeric Smiles
s1c(CC(N2CCC(N(c3ccccc3)C(=O)CC)CC2)C)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.95340174
LogD (pH = 7.4)
2.5553217
Log P
4.144955
Molar Refractivity
104.9016
Polarizability
40.74845
Polar Surface Area
23.55
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.48
LOG S
-4.28
Solubility (Water)
1.86e-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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