Molecule

ID:44658

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃S
Molecular Mass
219.30118
Exact Mass
219.09291441
Charge
0
InChI
InChI=1S/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)
InChIKey
HWRSILOQIXCGQU-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)OCC)NC(=O)C
Isomeric Smiles
C(=O)(C(NC(=O)C)CCSC)OCC
Calculated Properties
JChem
Acid pKa
12.654149
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.39426556
LogD (pH = 7.4)
0.39426354
Log P
0.39426568
Molar Refractivity
56.5475
Polarizability
22.38169
Polar Surface Area
55.4
Rotatable Bonds
7
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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