Molecule

ID:27900

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃S
Molecular Mass
273.39646
Exact Mass
273.12996862
Charge
0
InChI
InChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
InChIKey
DWHZDECQMUUDJV-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC=C
Calculated Properties
JChem
Acid pKa
8.272151
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1957617
LogD (pH = 7.4)
4.144011
Log P
4.1965337
Molar Refractivity
94.539
Polarizability
32.197548
Polar Surface Area
30.71
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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