Molecule

ID:39308

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄S
Molecular Mass
285.35926
Exact Mass
285.10347909
Charge
0
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-10(7-11(15)16)6-9-4-5-19-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKey
NMIXJPLQPAOBBV-SNVBAGLBSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1cscc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cscc1
Calculated Properties
JChem
Acid pKa
4.8951764
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7343118
LogD (pH = 7.4)
-0.03199266
Log P
2.434978
Molar Refractivity
71.7194
Polarizability
28.053486
Polar Surface Area
75.63
Rotatable Bonds
7
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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