Molecule

ID:15739

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₅S
Molecular Mass
328.384
Exact Mass
328.10929275
Charge
0
InChI
InChI=1S/C14H18N2O.H2O4S/c17-14(12-5-8-15-9-6-12)16-10-7-11-3-1-2-4-13(11)16;1-5(2,3)4/h1-4,12,15H,5-10H2;(H2,1,2,3,4)
InChIKey
QJAFJBNOYMANAH-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.O=C(N1CCc2c1cccc2)C1CCNCC1
Isomeric Smiles
N1CCC(CC1)C(=O)N1CCc2c1cccc2.O=S(=O)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0074816
LogD (pH = 7.4)
-1.423034
Log P
1.2184887
Molar Refractivity
67.7781
Polarizability
26.3257
Polar Surface Area
32.34
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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