Molecule

ID:118423

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂S
Molecular Mass
288.36474
Exact Mass
288.09324876
Charge
0
InChI
InChI=1S/C15H16N2O2S/c16-14-7-6-12-8-9-17(11-13(12)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10H,8-9,11,16H2
InChIKey
PUWZOPFCGHRCES-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9510657
LogD (pH = 7.4)
1.9619242
Log P
1.9620644
Molar Refractivity
80.6319
Polarizability
31.122223
Polar Surface Area
63.4
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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