Molecule

ID:116702

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂OS
Molecular Mass
270.34946
Exact Mass
270.08268408
Charge
0
InChI
InChI=1S/C15H14N2OS/c1-11-4-6-12(7-5-11)14-9-16-15(19)17(14)10-13-3-2-8-18-13/h2-9H,10H2,1H3,(H,16,19)
InChIKey
DGQJUBRJYRMSGH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1Cc1ccco1)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)Cc1occc1
Calculated Properties
JChem
Acid pKa
7.931048
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6104827
LogD (pH = 7.4)
3.612256
Log P
3.7212768
Molar Refractivity
78.451
Polarizability
31.151735
Polar Surface Area
30.96
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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