Molecule

ID:101181

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂O₃S
Molecular Mass
310.41178
Exact Mass
310.13511357
Charge
0
InChI
InChI=1S/C15H22N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKey
WNLBLKQMNXRZLB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(sc(c1C)C=O)C1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1181757
LogD (pH = 7.4)
2.118186
Log P
2.1181862
Molar Refractivity
82.0934
Polarizability
31.420576
Polar Surface Area
59.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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