Molecule

ID:2470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKey
CGPHGPCHVUSFFA-LLVKDONJSA-N
Canonic Smiles
OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)N1CCC[C@@H]1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2074826
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.63447416
LogD (pH = 7.4)
-1.8083303
Log P
1.6357871
Molar Refractivity
66.4214
Polarizability
26.426626
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.05
LOG S
-1.97
Solubility (Water)
2.91e+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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