Molecule

ID:14286

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c1-2-8-3-4-11-9(5-8)6-10-7-12(14(16)17)18-13(10)15-11/h3-7H,2H2,1H3,(H,16,17)
InChIKey
ZCIFZNUDMJXZDI-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)cc1c(n2)sc(c1)C(=O)O
Isomeric Smiles
c12c(cc3c(n1)ccc(c3)CC)cc(s2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0646856
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9877399
LogD (pH = 7.4)
0.7103049
Log P
3.140523
Molar Refractivity
69.9545
Polarizability
28.399818
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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