Molecule

ID:26645

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-12-7-6-8-13(11-12)20-18(21)16-14-9-4-2-3-5-10-15(14)22-17(16)19/h6-8,11H,2-5,9-10,19H2,1H3,(H,20,21)
InChIKey
PYHBHSFNJCBCSH-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
12.115022
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.8198934
LogD (pH = 7.4)
5.819887
Log P
5.819895
Molar Refractivity
94.2211
Polarizability
34.654457
Polar Surface Area
55.12
Rotatable Bonds
2
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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