Molecule

ID:6244

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₅S
Molecular Mass
313.36936
Exact Mass
313.09839371
Charge
0
InChI
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
InChIKey
IDDWUPNJUMHKFQ-DGCLKSJQSA-N
Canonic Smiles
CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O
Isomeric Smiles
C(=O)[C@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)CC
Calculated Properties
JChem
Acid pKa
3.5825288
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.38459018
LogD (pH = 7.4)
-1.8218156
Log P
1.527622
Molar Refractivity
78.0288
Polarizability
30.923132
Polar Surface Area
100.54
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.43
LOG S
-2.42
Solubility (Water)
1.20e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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