Molecule

ID:28046

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-10(13-16-17-14(20)18(13)5)19-12-8-6-11(7-9-12)15(2,3)4/h6-10H,1-5H3,(H,17,20)
InChIKey
JGNUIOGFUDACOT-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(n1C)S)Oc1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)C
Calculated Properties
JChem
Acid pKa
7.617509
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6460497
LogD (pH = 7.4)
3.4532468
Log P
3.6492462
Molar Refractivity
85.1714
Polarizability
32.32814
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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