Molecule

ID:41717

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c1-15-10(14)8-9(16-11(12)13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13)
InChIKey
FKNMSTRVGQEASS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1c1ccccc1)N
Isomeric Smiles
c1(c(sc(n1)N)c1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.615704
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.320338
LogD (pH = 7.4)
2.320618
Log P
2.3206215
Molar Refractivity
62.0137
Polarizability
24.630968
Polar Surface Area
65.21
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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