Molecule

ID:118419

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-12-4-3-10-5-6-16(9-11(10)8-12)14(17)13-2-1-7-18-13/h1-4,7-8H,5-6,9,15H2
InChIKey
BVQLTJAIEVETGK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CN(CC2)C(=O)c1cccs1
Isomeric Smiles
N1(C(=O)c2sccc2)Cc2c(CC1)ccc(c2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.10628
LogD (pH = 7.4)
2.1193855
Log P
2.1195552
Molar Refractivity
74.4423
Polarizability
27.355251
Polar Surface Area
46.33
Rotatable Bonds
1
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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