Molecule

ID:26623

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₂S
Molecular Mass
280.3858
Exact Mass
280.12454889
Charge
0
InChI
InChI=1S/C14H20N2O2S/c1-9-2-3-10-11(8-9)19-13(15)12(10)14(17)16-4-6-18-7-5-16/h9H,2-8,15H2,1H3
InChIKey
MCKKDDMCGKBVNJ-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
19.914867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6919625
LogD (pH = 7.4)
2.6919625
Log P
2.6919625
Molar Refractivity
76.9393
Polarizability
28.64428
Polar Surface Area
55.56
Rotatable Bonds
1
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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