Molecule

ID:79193

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂S
Molecular Mass
300.80428
Exact Mass
300.06992647
Charge
0
InChI
InChI=1S/C13H17ClN2O2S/c1-13(2,8-14)11(17)16-12(19)15-9-6-4-5-7-10(9)18-3/h4-7H,8H2,1-3H3,(H2,15,16,17,19)
InChIKey
PMAGJGABBNTDRV-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)NC(=S)Nc1ccccc1OC)(C)C
Isomeric Smiles
N(C(=S)Nc1ccccc1OC)C(=O)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
7.0777683
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4608104
LogD (pH = 7.4)
3.0232155
Log P
3.4715743
Molar Refractivity
82.1458
Polarizability
31.499079
Polar Surface Area
50.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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