Molecule

ID:36122

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂OS
Molecular Mass
300.4185
Exact Mass
300.12963427
Charge
0
InChI
InChI=1S/C17H20N2OS/c1-11-4-5-12(2)16(10-11)19-17(20)13(3)21-15-8-6-14(18)7-9-15/h4-10,13H,18H2,1-3H3,(H,19,20)
InChIKey
JSCMKUJKOLIUDT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1cc(C)ccc1C
Isomeric Smiles
C(=O)(Nc1c(ccc(c1)C)C)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
13.691145
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9434617
LogD (pH = 7.4)
3.9687626
Log P
3.9690952
Molar Refractivity
92.6031
Polarizability
34.366592
Polar Surface Area
55.12
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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