Molecule

ID:4558

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1
InChIKey
NEPDBQXSCUYOPA-VHRDEZTHSA-N
Canonic Smiles
CCCOC(=O)C1=CS[C@@H]2N1C(=O)[C@@H]2[C@H](OC(=O)C)C
Isomeric Smiles
S1C=C(N2[C@@H]1[C@H](C2=O)[C@@H](C)OC(=O)C)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
15.100463
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.73616683
LogD (pH = 7.4)
0.73616683
Log P
0.73616683
Molar Refractivity
73.217
Polarizability
28.906202
Polar Surface Area
72.91
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-2.32
Solubility (Water)
1.43e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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