Molecule

ID:59499

General Information
Structure
MolImage
Molecular Formula
C₆H₇NOS
Molecular Mass
141.19088
Exact Mass
141.02483485
Charge
0
InChI
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
InChIKey
TYRAENAWSLPSLW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1nccs1
Isomeric Smiles
c1(nccs1)C(=O)CC
Calculated Properties
JChem
Acid pKa
14.398421
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2677618
LogD (pH = 7.4)
1.2677667
Log P
1.2677668
Molar Refractivity
35.7733
Polarizability
13.737993
Polar Surface Area
29.96
Rotatable Bonds
2
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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