Molecule

ID:36723

General Information
Structure
Molecular Formula
C₈H₁₁NO₃S₂
Molecular Mass
233.30784
Exact Mass
233.01803522
Charge
0
InChI
InChI=1S/C8H11NO3S2/c1-4(2)13-8-9-7(12)5(14-8)3-6(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKey
LHXKFCDPAQNFAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=NC1=O)SC(C)C
Isomeric Smiles
S1C(C(=O)N=C1SC(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9571948
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.067579955
LogD (pH = 7.4)
-1.7000706
Log P
1.4830395
Molar Refractivity
56.4344
Polarizability
22.321823
Polar Surface Area
66.73
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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