Molecule

ID:10895

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-7-2-3-10(9-7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKey
LJRBYTNIWDEEOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCCn1ccc(n1)C
Isomeric Smiles
n1n(ccc1C)CCSCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0791955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0156534
LogD (pH = 7.4)
-2.6646938
Log P
0.17709576
Molar Refractivity
62.911
Polarizability
19.808954
Polar Surface Area
55.12
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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