Molecule

ID:26767

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c14-12(16)10-9-6-5-7-3-1-2-4-8(7)11(9)17-13(10)15/h1-4H,5-6,15H2,(H2,14,16)
InChIKey
AAQADBFOLFOIOA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)sc2c1CCc1c2cccc1
Isomeric Smiles
c1(c2c(sc1N)c1c(CC2)cccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
15.32768
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7984464
LogD (pH = 7.4)
2.7984464
Log P
2.7984464
Molar Refractivity
69.303
Polarizability
26.69131
Polar Surface Area
69.11
Rotatable Bonds
1
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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