Molecule

ID:36119

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂OS
Molecular Mass
300.4185
Exact Mass
300.12963427
Charge
0
InChI
InChI=1S/C17H20N2OS/c1-11-4-9-16(12(2)10-11)19-17(20)13(3)21-15-7-5-14(18)6-8-15/h4-10,13H,18H2,1-3H3,(H,19,20)
InChIKey
UHFAAPNMVLDBQC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SC(C(=O)Nc1ccc(cc1C)C)C
Isomeric Smiles
C(=O)(Nc1c(cc(cc1)C)C)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
14.003911
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.943541
LogD (pH = 7.4)
3.9687638
Log P
3.9690952
Molar Refractivity
92.6031
Polarizability
34.36653
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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