Molecule

ID:36111

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂OS
Molecular Mass
298.40262
Exact Mass
298.11398421
Charge
0
InChI
InChI=1S/C17H18N2OS/c1-12(21-15-8-6-14(18)7-9-15)17(20)19-11-10-13-4-2-3-5-16(13)19/h2-9,12H,10-11,18H2,1H3
InChIKey
DTJQWIAZGQNJIV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SC(C(=O)N1CCc2c1cccc2)C
Isomeric Smiles
N1(C(=O)C(Sc2ccc(N)cc2)C)c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
15.793194
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8222618
LogD (pH = 7.4)
2.8458972
Log P
2.8462071
Molar Refractivity
88.9462
Polarizability
33.78576
Polar Surface Area
46.33
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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