Molecule

ID:26616

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-11-3-6-13(7-4-11)10-20-18(21)16-14-8-5-12(2)9-15(14)22-17(16)19/h3-4,6-7,12H,5,8-10,19H2,1-2H3,(H,20,21)
InChIKey
YUDADDRHNJOAIQ-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.822056
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.9246798
LogD (pH = 7.4)
4.924681
Log P
4.924681
Molar Refractivity
92.6219
Polarizability
34.466137
Polar Surface Area
55.12
Rotatable Bonds
3
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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