Molecule

ID:60648

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅NO₂S₃
Molecular Mass
385.5229
Exact Mass
385.02649173
Charge
0
InChI
InChI=1S/C19H15NO2S3/c1-19(2)16-15(18(23)25-24-16)13-10-12(8-9-14(13)20-19)22-17(21)11-6-4-3-5-7-11/h3-10,20H,1-2H3
InChIKey
QLQBTVRIXCPCJO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Oc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
Isomeric Smiles
c12c(ssc2=S)C(Nc2c1cc(OC(=O)c1ccccc1)cc2)(C)C
Calculated Properties
JChem
Acid pKa
17.272402
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.318123
LogD (pH = 7.4)
5.3195453
Log P
5.3195634
Molar Refractivity
112.6119
Polarizability
42.683537
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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