Molecule

ID:129404

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₂S
Molecular Mass
353.43806
Exact Mass
353.11979786
Charge
0
InChI
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
InChIKey
JJZFWROHYSMCMU-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1
Isomeric Smiles
C1CNCCN1c1cccc2c1ncc(c2)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.21032602
LogD (pH = 7.4)
1.4293543
Log P
2.6578505
Molar Refractivity
98.6955
Polarizability
40.328957
Polar Surface Area
62.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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