Molecule

ID:30338

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
IZPMTGWZPCZFNW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.5526304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.17195456
LogD (pH = 7.4)
-1.5899214
Log P
1.7690682
Molar Refractivity
71.2784
Polarizability
28.255503
Polar Surface Area
74.68
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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