Molecule

ID:62204

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₃S
Molecular Mass
302.38802
Exact Mass
302.09766544
Charge
0
InChI
InChI=1S/C17H18O3S/c18-16(19)17(7-9-20-10-8-17)12-13-4-1-2-5-14(13)15-6-3-11-21-15/h1-6,11H,7-10,12H2,(H,18,19)
InChIKey
MNZYLPCUYZIDFQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)Cc1ccccc1c1cccs1
Isomeric Smiles
C1(C(=O)O)(Cc2c(c3sccc3)cccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
5.0742326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1926372
LogD (pH = 7.4)
1.4549602
Log P
3.7564204
Molar Refractivity
82.6175
Polarizability
33.28899
Polar Surface Area
46.53
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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