Molecule

ID:85454

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NOS
Molecular Mass
219.30272
Exact Mass
219.07178504
Charge
0
InChI
InChI=1S/C12H13NOS/c1-12(2,3)10-6-4-9(5-7-10)11(14)13-8-15/h4-7H,1-3H3
InChIKey
ISBLKWMZWUQAJN-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
N(=C=S)C(=O)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7817097
LogD (pH = 7.4)
3.7817097
Log P
3.7817097
Molar Refractivity
65.1347
Polarizability
25.235647
Polar Surface Area
29.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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