Molecule

ID:51996

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂S
Molecular Mass
187.25932
Exact Mass
187.06669966
Charge
0
InChI
InChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKey
GKWLTOCCLNATHO-ZETCQYMHSA-N
Canonic Smiles
S=C=N[C@H](C(=O)OC)CC(C)C
Isomeric Smiles
C(C[C@H](N=C=S)C(=O)OC)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5164018
LogD (pH = 7.4)
2.5164018
Log P
2.5164018
Molar Refractivity
50.3503
Polarizability
20.109213
Polar Surface Area
38.66
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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