Molecule

ID:129397

General Information
Structure
Molecular Formula
C₁₈H₂₈N₂O₃S
Molecular Mass
352.49152
Exact Mass
352.18206377
Charge
0
InChI
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3
InChIKey
HWKROQUZSKPIKQ-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cccc(c1)O
Isomeric Smiles
CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
8.208131
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.65169156
LogD (pH = 7.4)
0.9954765
Log P
1.5160043
Molar Refractivity
96.7765
Polarizability
38.374374
Polar Surface Area
60.85
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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