Molecule

ID:25415

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂S
Molecular Mass
283.34492
Exact Mass
283.06669966
Charge
0
InChI
InChI=1S/C16H13NO2S/c1-9-6-10(2)15-11(7-9)12(16(18)19)8-13(17-15)14-4-3-5-20-14/h3-8H,1-2H3,(H,18,19)
InChIKey
AYWSSXIJXNIUSD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1cccs1)C(=O)O
Isomeric Smiles
n1c2c(c(cc1c1sccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.588736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7182062
LogD (pH = 7.4)
1.2782187
Log P
4.62555
Molar Refractivity
78.972
Polarizability
32.436573
Polar Surface Area
50.19
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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