Molecule

ID:28086

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃OS
Molecular Mass
289.39586
Exact Mass
289.12488324
Charge
0
InChI
InChI=1S/C15H19N3OS/c1-5-8-18-14(16-17-15(18)20)12(4)19-13-7-6-10(2)9-11(13)3/h5-7,9,12H,1,8H2,2-4H3,(H,17,20)
InChIKey
UDQYETXTCVTUKW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1C)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)C)C)C)CC=C
Calculated Properties
JChem
Acid pKa
7.8020434
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8601851
LogD (pH = 7.4)
3.7237246
Log P
3.8622825
Molar Refractivity
85.7506
Polarizability
32.093163
Polar Surface Area
39.94
Rotatable Bonds
5
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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