Molecule

ID:4637

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃S
Molecular Mass
269.35986
Exact Mass
269.10856447
Charge
0
InChI
InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
InChIKey
CHTYSDQNKZIWBZ-ZOLYEBIHSA-N
Canonic Smiles
CS[C@@H]1[C@@H](NCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
[C@H]1(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1SC
Calculated Properties
JChem
Acid pKa
12.877141
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.3859222
LogD (pH = 7.4)
-0.6616133
Log P
0.24079318
Molar Refractivity
71.7182
Polarizability
28.939386
Polar Surface Area
72.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.01
LOG S
-1.68
Solubility (Water)
5.64e+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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