Molecule

ID:26700

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₂S
Molecular Mass
304.4072
Exact Mass
304.12454889
Charge
0
InChI
InChI=1S/C16H20N2O2S/c1-2-10-5-6-12-13(8-10)21-15(17)14(12)16(19)18-9-11-4-3-7-20-11/h3-4,7,10H,2,5-6,8-9,17H2,1H3,(H,18,19)
InChIKey
MSBRUHMKCMWNNO-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)NCc1occc1
Calculated Properties
JChem
Acid pKa
15.601077
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9160724
LogD (pH = 7.4)
3.9160752
Log P
3.9160752
Molar Refractivity
84.5726
Polarizability
31.438848
Polar Surface Area
68.26
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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