Molecule

ID:38543

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄S
Molecular Mass
321.39136
Exact Mass
321.10347909
Charge
0
InChI
InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
MURVSBJYXHTRJQ-LBPRGKRZSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1csc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(cs2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.565378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4644578
LogD (pH = 7.4)
0.6903514
Log P
3.4457371
Molar Refractivity
83.3294
Polarizability
33.64597
Polar Surface Area
75.63
Rotatable Bonds
6
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
References
Bioactivity
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