Molecule

ID:31708

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-8-5-6-19-12(8)11-9(13(16)17)3-4-10(15)14(11)7-18-2/h5-6,9,11H,3-4,7H2,1-2H3,(H,16,17)/t9-,11-/m1/s1
InChIKey
PAVVOQWFGXOLAU-MWLCHTKSSA-N
Canonic Smiles
COCN1C(=O)CC[C@H]([C@@H]1c1sccc1C)C(=O)O
Isomeric Smiles
N1([C@H]([C@H](C(=O)O)CCC1=O)c1c(ccs1)C)COC
Calculated Properties
JChem
Acid pKa
4.7600007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9290542
LogD (pH = 7.4)
-0.84735024
Log P
1.7409558
Molar Refractivity
69.9084
Polarizability
27.266638
Polar Surface Area
66.84
Rotatable Bonds
4
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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