Molecule

ID:12859

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-6-2-3-9-7(4-6)5-8-10(14)11(13(16)17)18-12(8)15-9/h2-5H,14H2,1H3,(H,16,17)
InChIKey
HPYXUKHYHKOTOF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc1c(n2)sc(c1N)C(=O)O
Isomeric Smiles
c12c(sc(c1N)C(=O)O)nc1c(c2)cc(cc1)C
Calculated Properties
JChem
Acid pKa
4.1088023
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0855281
LogD (pH = 7.4)
0.40040946
Log P
3.399945
Molar Refractivity
70.0539
Polarizability
27.67465
Polar Surface Area
76.21
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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