Molecule

ID:74139

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₂S
Molecular Mass
309.3822
Exact Mass
309.08234973
Charge
0
InChI
InChI=1S/C18H15NO2S/c1-12-16(18(20)21)11-17(13-5-3-2-4-6-13)19(12)14-7-9-15(22)10-8-14/h2-11,22H,1H3,(H,20,21)
InChIKey
WEAGLSGPVDUSRS-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc(cc1)n1c(cc(c1C)C(=O)O)c1ccccc1
Isomeric Smiles
n1(c2ccc(cc2)S)c(cc(c1C)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3739152
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4783591
LogD (pH = 7.4)
-0.6734255
Log P
3.6271
Molar Refractivity
101.2398
Polarizability
36.433628
Polar Surface Area
42.23
Rotatable Bonds
3
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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