Molecule

ID:28047

General Information
Structure
Molecular Formula
C₁₆H₂₃N₃OS
Molecular Mass
305.43832
Exact Mass
305.15618337
Charge
0
InChI
InChI=1S/C16H23N3OS/c1-6-19-14(17-18-15(19)21)11(2)20-13-9-7-12(8-10-13)16(3,4)5/h7-11H,6H2,1-5H3,(H,18,21)
InChIKey
VOPKJQDDXYTLAC-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC
Calculated Properties
JChem
Acid pKa
7.681048
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0032897
LogD (pH = 7.4)
3.831638
Log P
4.006054
Molar Refractivity
89.92
Polarizability
34.170193
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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