Molecule

ID:60814

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKey
VLDODKDSYUJVAK-UHFFFAOYSA-N
Canonic Smiles
SCC(=O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C)CS
Calculated Properties
JChem
Acid pKa
9.44724
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9508975
LogD (pH = 7.4)
1.9473451
Log P
1.950943
Molar Refractivity
53.7914
Polarizability
20.028297
Polar Surface Area
29.1
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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