Molecule

ID:116698

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂S
Molecular Mass
280.38734
Exact Mass
280.10341952
Charge
0
InChI
InChI=1S/C17H16N2S/c1-12-3-7-14(8-4-12)16-11-18-17(20)19(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,18,20)
InChIKey
VCORWRWJRSGBTH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.4493685
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5716443
LogD (pH = 7.4)
4.6027226
Log P
4.6397
Molar Refractivity
96.5856
Polarizability
35.093758
Polar Surface Area
17.82
Rotatable Bonds
2
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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