Molecule

ID:657

General Information
Structure
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Molecular Formula
C₂₀H₂₄N₂OS
Molecular Mass
340.48236
Exact Mass
340.1609344
Charge
0
InChI
InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
InChIKey
UVOIBTBFPOZKGP-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc2c(c1)N(CC(N(C)C)C)c1c(S2)cccc1
Isomeric Smiles
S1c2c(N(CC(N(C)C)C)c3c1cccc3)cc(cc2)C(=O)CC
Calculated Properties
JChem
LogD (pH = 7.4)
3.02
LogD (pH = 5.5)
1.39
Log P
4.55
Rotatable Bonds
5
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.92
Polar Surface Area
23.55
Polarizability
38.81
Molar Refractivity
103.53
LOG S
-4.83
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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