Molecule

ID:4605

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₆S
Molecular Mass
315.34218
Exact Mass
315.07765827
Charge
0
InChI
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKey
KPHLTCNXHCHMOW-MNOVXSKESA-N
Canonic Smiles
CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
Isomeric Smiles
C(=O)([C@@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)CC)O
Calculated Properties
JChem
Acid pKa
3.1509967
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3723712
LogD (pH = 7.4)
-4.28416
Log P
1.7088646
Molar Refractivity
73.9432
Polarizability
29.604597
Polar Surface Area
120.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.28
LOG S
-2.78
Solubility (Water)
5.19e-01 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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