Molecule

ID:82567

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NOS
Molecular Mass
193.26544
Exact Mass
193.05613498
Charge
0
InChI
InChI=1S/C10H11NOS/c12-10-9(13-7-6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChIKey
GWXBCKSRRQCIEM-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCSC1c1ccccc1
Isomeric Smiles
N1C(=O)C(c2ccccc2)SCC1
Calculated Properties
JChem
Acid pKa
14.234565
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3121814
LogD (pH = 7.4)
1.3121814
Log P
1.3121814
Molar Refractivity
54.4349
Polarizability
21.23523
Polar Surface Area
29.1
Rotatable Bonds
1
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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