Molecule

ID:36752

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₂S
Molecular Mass
324.39684
Exact Mass
324.09324876
Charge
0
InChI
InChI=1S/C18H16N2O2S/c1-2-22-15-10-8-13(9-11-15)12-16-17(21)20(18(23)19-16)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,19,23)/b16-12+
InChIKey
VYIZUXQHUUDOPX-FOWTUZBSSA-N
Canonic Smiles
CCOc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(cc2)OCC)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.062686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9947867
LogD (pH = 7.4)
3.143526
Log P
4.0913925
Molar Refractivity
94.2623
Polarizability
35.75781
Polar Surface Area
41.9
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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