Molecule

ID:60646

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NOS₃
Molecular Mass
309.47
Exact Mass
309.03157711
Charge
0
InChI
InChI=1S/C14H15NOS3/c1-4-16-8-5-6-10-9(7-8)11-12(14(2,3)15-10)18-19-13(11)17/h5-7,15H,4H2,1-3H3
InChIKey
YRRDXVRXIOZCAG-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
Isomeric Smiles
c12c(ssc2=S)C(Nc2c1cc(cc2)OCC)(C)C
Calculated Properties
JChem
Acid pKa
18.544159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.843109
LogD (pH = 7.4)
3.8570836
Log P
3.8572648
Molar Refractivity
92.0208
Polarizability
34.896183
Polar Surface Area
21.26
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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