Molecule

ID:42293

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂OS
Molecular Mass
296.38674
Exact Mass
296.09833414
Charge
0
InChI
InChI=1S/C17H16N2OS/c1-19(2)10-9-15(20)12-7-8-17-14(11-12)18-13-5-3-4-6-16(13)21-17/h3-11,18H,1-2H3/b10-9+
InChIKey
ILKTVWQCXKZWMR-MDZDMXLPSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc2c(c1)Nc1c(S2)cccc1)C
Isomeric Smiles
N1c2c(Sc3c1cccc3)ccc(C(=O)/C=C/N(C)C)c2
Calculated Properties
JChem
Acid pKa
17.35761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8086498
LogD (pH = 7.4)
3.507869
Log P
3.5306506
Molar Refractivity
89.9253
Polarizability
33.53078
Polar Surface Area
32.34
Rotatable Bonds
3
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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