Molecule

ID:74173

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃OS
Molecular Mass
337.43866
Exact Mass
337.12488324
Charge
0
InChI
InChI=1S/C19H19N3OS/c1-13-10-11-17(16-9-5-8-15(13)16)23-12-18-20-21-19(24)22(18)14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,24)
InChIKey
IYCMJRAWWUBNEK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1CCC2)OCc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(S)n(c2ccccc2)c(n1)COc1ccc(c2c1CCC2)C
Calculated Properties
JChem
Acid pKa
7.8180466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.015465
LogD (pH = 7.4)
3.8816538
Log P
4.0175
Molar Refractivity
110.0309
Polarizability
38.126404
Polar Surface Area
39.94
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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