Molecule

ID:36751

General Information
Structure
Molecular Formula
C₁₈H₁₆N₂O₂S
Molecular Mass
324.39684
Exact Mass
324.09324876
Charge
0
InChI
InChI=1S/C18H16N2O2S/c1-2-22-16-11-7-6-8-13(16)12-15-17(21)20(18(23)19-15)14-9-4-3-5-10-14/h3-12H,2H2,1H3,(H,19,23)/b15-12+
InChIKey
QSPSENYWAQEIAB-NTCAYCPXSA-N
Canonic Smiles
CCOc1ccccc1/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2c(OCC)cccc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.161905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.012563
LogD (pH = 7.4)
3.1800802
Log P
4.0913925
Molar Refractivity
94.2623
Polarizability
35.76012
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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