Molecule

ID:38867

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄S
Molecular Mass
311.39654
Exact Mass
311.11912916
Charge
0
InChI
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey
IFVORPLRHYROAA-GFCCVEGCSA-N
Canonic Smiles
OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCc1ccccc1
Isomeric Smiles
C([C@H](C(=O)O)NC(=O)OC(C)(C)C)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.02671
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.485787
LogD (pH = 7.4)
-0.17390746
Log P
2.9696424
Molar Refractivity
82.4094
Polarizability
32.40034
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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