Molecule

ID:27984

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-5-18-13(16-17-14(18)20)10-19-12-8-6-11(7-9-12)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)
InChIKey
IQQXSXOCDIOQST-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2)C(C)(C)C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)CC
Calculated Properties
JChem
Acid pKa
7.6171083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4340892
LogD (pH = 7.4)
3.2411482
Log P
3.43729
Molar Refractivity
85.4261
Polarizability
32.328365
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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