Molecule

ID:16644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NOS
Molecular Mass
219.30272
Exact Mass
219.07178504
Charge
0
InChI
InChI=1S/C12H13NOS/c1-14-12-4-2-11(3-5-12)13-8-10-6-7-15-9-10/h2-7,9,13H,8H2,1H3
InChIKey
KUNWDBLJIYSMDG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NCc1cscc1
Isomeric Smiles
c1(NCc2ccsc2)ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.690279
LogD (pH = 7.4)
2.791806
Log P
2.7932677
Molar Refractivity
64.4334
Polarizability
24.0646
Polar Surface Area
21.26
Rotatable Bonds
4
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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