Molecule

ID:39781

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c15-13(16)12(10-11-4-2-1-3-5-11)14-6-8-19(17,18)9-7-14/h1-5,12H,6-10H2,(H,15,16)
InChIKey
UDDLQGMQPCGTPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1CCS(=O)(=O)CC1)Cc1ccccc1
Isomeric Smiles
S1(=O)(=O)CCN(C(C(=O)O)Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
1.1764965
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1722504
LogD (pH = 7.4)
-2.6897678
Log P
-0.38604394
Molar Refractivity
70.7874
Polarizability
28.74039
Polar Surface Area
74.68
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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