Molecule

ID:12842

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c1-7-3-8(2)12-9(4-7)5-10-6-11(14(16)17)18-13(10)15-12/h3-6H,1-2H3,(H,16,17)
InChIKey
UYSGUMDGPPOZNK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2cc3cc(sc3nc2c(c1)C)C(=O)O
Isomeric Smiles
c1c(c2c(cc1C)cc1c(n2)sc(c1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0795033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.068422
LogD (pH = 7.4)
0.78211975
Log P
3.220038
Molar Refractivity
70.3947
Polarizability
28.321114
Polar Surface Area
50.19
Rotatable Bonds
1
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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