Molecule

ID:10962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c1-8-2-4-10(5-3-8)19(17,18)13-7-9(14)6-11(13)12(15)16/h2-5,9,11,14H,6-7H2,1H3,(H,15,16)
InChIKey
UAFPTDLCLKLJKA-UHFFFAOYSA-N
Canonic Smiles
OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.1298273
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8548334
LogD (pH = 7.4)
-2.9689033
Log P
0.48808956
Molar Refractivity
67.7393
Polarizability
27.1008
Polar Surface Area
94.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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