Molecule

ID:116696

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂S
Molecular Mass
280.38734
Exact Mass
280.10341952
Charge
0
InChI
InChI=1S/C17H16N2S/c1-13-7-9-15(10-8-13)16-11-18-17(20)19(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,18,20)
InChIKey
ZUQQPRRDRCWTJY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1Cc1ccccc1)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.380172
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5481544
LogD (pH = 7.4)
4.617825
Log P
4.66103
Molar Refractivity
86.0601
Polarizability
34.37002
Polar Surface Area
17.82
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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