Molecule

ID:11498

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄S
Molecular Mass
219.25812
Exact Mass
219.0565289
Charge
0
InChI
InChI=1S/C8H13NO4S/c10-7(5-14-6-8(11)12)9-1-3-13-4-2-9/h1-6H2,(H,11,12)
InChIKey
ULQYCYTYVTVVBO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)CSCC(=O)O
Isomeric Smiles
N1(C(=O)CSCC(=O)O)CCOCC1
Calculated Properties
JChem
Acid pKa
4.0581274
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4749732
LogD (pH = 7.4)
-4.145999
Log P
-1.0212126
Molar Refractivity
52.0462
Polarizability
20.361038
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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