Molecule

ID:116703

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-9-3-5-10(6-4-9)11-7-14-13(18)15(11)8-12(16)17-2/h3-7H,8H2,1-2H3,(H,14,18)
InChIKey
HJKCQIBEMOIKRX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1c(S)ncc1c1ccc(cc1)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)CC(=O)OC
Calculated Properties
JChem
Acid pKa
8.1383705
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4553041
LogD (pH = 7.4)
2.4889777
Log P
2.5604343
Molar Refractivity
72.3012
Polarizability
29.197195
Polar Surface Area
44.12
Rotatable Bonds
4
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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