Molecule

ID:82840

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈O₃S
Molecular Mass
326.40942
Exact Mass
326.09766544
Charge
0
InChI
InChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3
InChIKey
UMZPMYMOXIMCOM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#CC(O)(C)C
Isomeric Smiles
s1c(ccc1C#CC(O)(C)C)C(=O)/C=C/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.6416645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1816206
LogD (pH = 7.4)
4.1816206
Log P
4.1816206
Molar Refractivity
91.519
Polarizability
35.239277
Polar Surface Area
46.53
Rotatable Bonds
6
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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