Molecule

ID:130372

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂S
Molecular Mass
330.44448
Exact Mass
330.14019895
Charge
0
InChI
InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
InChIKey
QTQPVLDZQVPLGV-UHFFFAOYSA-N
Canonic Smiles
CN(CC(CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C
Isomeric Smiles
O=S1(=O)c2ccccc2N(c2c1cccc2)CC(C)CN(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.6969377
LogD (pH = 7.4)
2.4624517
Log P
3.1763644
Molar Refractivity
94.216
Polarizability
37.37391
Polar Surface Area
40.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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