Molecule

ID:28044

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-5-18-14(16-17-15(18)20)11(4)19-13-8-6-12(7-9-13)10(2)3/h6-11H,5H2,1-4H3,(H,17,20)
InChIKey
JBONYLBMKFNALQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)CC
Calculated Properties
JChem
Acid pKa
7.6867695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7032783
LogD (pH = 7.4)
3.5334392
Log P
3.706007
Molar Refractivity
85.4449
Polarizability
32.32883
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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