Molecule

ID:88706

General Information
Structure
MolImage
Molecular Formula
C₇H₁₈N₂O₄
Molecular Mass
194.22882
Exact Mass
194.12665707
Charge
0
InChI
InChI=1S/C7H14N2O2.2H2O/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H2
InChIKey
JKLTWHLHHDEGTK-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)N1CCNCC1.O.O
Isomeric Smiles
N1CCN(CC1)C(C)C(=O)O.O.O
Calculated Properties
JChem
Acid pKa
1.8236707
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.1981995
LogD (pH = 7.4)
-2.9584029
Log P
-2.9592812
Molar Refractivity
41.322
Polarizability
16.48107
Polar Surface Area
52.57
Rotatable Bonds
2
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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