Molecule

ID:59733

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-17-9-4-2-8(3-5-9)6-13-12-14-10(7-18-12)11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
YYOSOVSWYIJUMR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)NCc1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9338546
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.81585485
LogD (pH = 7.4)
-0.8020598
Log P
2.3993018
Molar Refractivity
68.8935
Polarizability
25.605135
Polar Surface Area
71.45
Rotatable Bonds
5
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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