Molecule

ID:30888

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀N₂O₆S
Molecular Mass
296.3406
Exact Mass
296.10420737
Charge
0
InChI
InChI=1S/C8H18N2O2S.C2H2O4/c1-8-2-5-10(6-3-8)13(11,12)7-4-9;3-1(4)2(5)6/h8H,2-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKey
WEKALXKJIVRFRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCCS(=O)(=O)N1CCC(CC1)C
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)C)CCN.O=C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2841806
LogD (pH = 7.4)
-1.677633
Log P
-0.59530675
Molar Refractivity
52.6245
Polarizability
21.597046
Polar Surface Area
63.4
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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