Molecule

ID:76827

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3
InChIKey
QADKCMINPNJPLP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)NCC1NCCc2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NCC1c2c(cccc2)CCN1
Calculated Properties
JChem
Acid pKa
10.400341
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2654683
LogD (pH = 7.4)
1.9992504
Log P
2.7760992
Molar Refractivity
88.4706
Polarizability
35.038784
Polar Surface Area
58.2
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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