Molecule

ID:5371

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₃S
Molecular Mass
352.49152
Exact Mass
352.18206377
Charge
0
InChI
InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
InChIKey
MUDVORCZGBAHNA-UHFFFAOYSA-N
Canonic Smiles
SCCCC(=O)NC1CCN(CC1)Cc1c(OC)cccc1OC
Isomeric Smiles
COc1c(c(ccc1)OC)CN1CCC(CC1)NC(=O)CCCS
Calculated Properties
JChem
Acid pKa
10.197456
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.45242026
LogD (pH = 7.4)
1.2046434
Log P
1.5891198
Molar Refractivity
99.5379
Polarizability
38.837875
Polar Surface Area
50.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.27
LOG S
-4.41
Solubility (Water)
1.37e-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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