Molecule

ID:52566

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₃S
Molecular Mass
333.44996
Exact Mass
333.12996862
Charge
0
InChI
InChI=1S/C20H19N3S/c21-23-19(24)22-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,21H2,(H2,22,23,24)
InChIKey
BGBVNMVECCNIMD-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
NNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.49687
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
4.6006474
LogD (pH = 7.4)
4.6100693
Log P
4.6101913
Molar Refractivity
105.5645
Polarizability
40.429348
Polar Surface Area
50.08
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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