Molecule

ID:39260

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
PGOGKMQWOYDFII-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)SCC(=O)O)OC(C)(C)C
Isomeric Smiles
c1cc(ccc1NC(=O)OC(C)(C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.538833
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7247623
LogD (pH = 7.4)
-0.684348
Log P
2.6790736
Molar Refractivity
75.3413
Polarizability
28.701908
Polar Surface Area
75.63
Rotatable Bonds
6
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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