Molecule

ID:26563

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-3-12-8-9-13-15(10-12)22-17(19)16(13)18(21)20-14-7-5-4-6-11(14)2/h4-7,12H,3,8-10,19H2,1-2H3,(H,20,21)
InChIKey
AWICUDSXCOOUGA-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1C)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
11.95381
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.662344
LogD (pH = 7.4)
5.662334
Log P
5.6623454
Molar Refractivity
94.1687
Polarizability
34.654995
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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