Molecule

ID:113263

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃S₂
Molecular Mass
233.30784
Exact Mass
233.01803522
Charge
0
InChI
InChI=1S/C8H11NO3S2/c10-6-5-14-8(13)9(6)4-2-1-3-7(11)12/h1-5H2,(H,11,12)
InChIKey
KVEUMEOQMJZFRA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCN1C(=S)SCC1=O
Isomeric Smiles
N1(C(=S)SCC1=O)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3612113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.116525054
LogD (pH = 7.4)
-1.6335896
Log P
1.2840073
Molar Refractivity
58.5672
Polarizability
23.038038
Polar Surface Area
57.61
Rotatable Bonds
5
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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