Molecule

ID:39121

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₄S
Molecular Mass
309.38066
Exact Mass
309.10347909
Charge
0
InChI
InChI=1S/C15H19NO4S/c1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12?/m1/s1
InChIKey
QTGJLLUGEPDNFX-JHJMLUEUSA-N
Canonic Smiles
O=C(N1[C@H](CSC1c1ccccc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
S1C(N([C@H](C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.876108
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4346788
LogD (pH = 7.4)
-0.16236016
Log P
3.0634108
Molar Refractivity
80.2665
Polarizability
31.685173
Polar Surface Area
66.84
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
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Molecule Details
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References
Bioactivity
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