Molecule

ID:92868

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂S
Molecular Mass
280.38734
Exact Mass
280.10341952
Charge
0
InChI
InChI=1S/C17H16N2S/c1-18-12-15-16(13-8-4-2-5-9-13)19-17(20-15)14-10-6-3-7-11-14/h2-11,18H,12H2,1H3
InChIKey
DXDWGXWYNMWYJI-UHFFFAOYSA-N
Canonic Smiles
CNCc1sc(nc1c1ccccc1)c1ccccc1
Isomeric Smiles
s1c(c(c2ccccc2)nc1c1ccccc1)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2180064
LogD (pH = 7.4)
2.363545
Log P
4.380673
Molar Refractivity
94.1643
Polarizability
34.658493
Polar Surface Area
24.92
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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