Molecule

ID:1740

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKey
GCZVEKLTOLTWLM-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)COS(=O)(=O)Cc1ccccc1
Isomeric Smiles
N[C@@H](COS(=O)(=O)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5307609
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0751092
LogD (pH = 7.4)
-2.1017709
Log P
-2.0749521
Molar Refractivity
59.5299
Polarizability
24.70096
Polar Surface Area
106.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.4
LOG S
-2.05
Solubility (Water)
2.30e+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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