Molecule

ID:5787

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₂S₂
Molecular Mass
234.33896
Exact Mass
234.0496697
Charge
0
InChI
InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
InChIKey
NPPGNJAWTLSRQG-LURJTMIESA-N
Canonic Smiles
CSCC[C@@H](C(c1nccs1)(O)O)N
Isomeric Smiles
N[C@@H](CCSC)C(O)(O)c1nccs1
Calculated Properties
JChem
Acid pKa
8.05894
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.2916121
LogD (pH = 7.4)
-0.72218156
Log P
-0.08091838
Molar Refractivity
58.1543
Polarizability
23.193897
Polar Surface Area
79.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.17
LOG S
-1.75
Solubility (Water)
4.12e+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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