Molecule

ID:26611

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-2-12-8-9-14-15(10-12)22-17(19)16(14)18(21)20-11-13-6-4-3-5-7-13/h3-7,12H,2,8-11,19H2,1H3,(H,20,21)
InChIKey
IMIROUDBLMXGHT-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.805456
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.855827
LogD (pH = 7.4)
4.855829
Log P
4.855829
Molar Refractivity
92.1817
Polarizability
34.543327
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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