Molecule

ID:61783

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₆
Molecular Mass
288.297
Exact Mass
288.13213637
Charge
0
InChI
InChI=1S/2C5H9NO.C2H2O4/c2*1-2-6-5(1)3-7-4-5;3-1(4)2(5)6/h2*6H,1-4H2;(H,3,4)(H,5,6)
InChIKey
UMKDEMSXCWMHRS-UHFFFAOYSA-N
Canonic Smiles
C1CC2(N1)COC2.C1CC2(N1)COC2.OC(=O)C(=O)O
Isomeric Smiles
N1CCC21COC2.C(=O)(C(=O)O)O.N1CCC21COC2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.517917
LogD (pH = 7.4)
-1.9692612
Log P
-0.5394083
Molar Refractivity
26.2241
Polarizability
10.704033
Polar Surface Area
21.26
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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