Molecule

ID:114657

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂OS
Molecular Mass
270.34946
Exact Mass
270.08268408
Charge
0
InChI
InChI=1S/C15H14N2OS/c1-18-12-7-8-14-13(9-12)17-15(19-14)16-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
InChIKey
ZEIIQWUVDVGXOK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)NCc1ccccc1
Isomeric Smiles
c1(nc2c(s1)ccc(c2)OC)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.581083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8291042
LogD (pH = 7.4)
3.8371975
Log P
3.8373017
Molar Refractivity
77.8716
Polarizability
30.708858
Polar Surface Area
34.15
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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