Molecule

ID:41273

General Information
Structure
Molecular Formula
C₁₈H₁₆N₂O₂S
Molecular Mass
324.39684
Exact Mass
324.09324876
Charge
0
InChI
InChI=1S/C18H16N2O2S/c1-22-17(21)12-23-18-15-10-6-5-9-14(15)16(19-20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKey
AFQMMBOQZXDBCL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1nnc(c2c1cccc2)Cc1ccccc1
Isomeric Smiles
n1nc(c2c(c1Cc1ccccc1)cccc2)SCC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2661161
LogD (pH = 7.4)
3.2662072
Log P
3.2662084
Molar Refractivity
93.6017
Polarizability
36.782635
Polar Surface Area
52.08
Rotatable Bonds
6
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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