Molecule

ID:11531

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c11-6-5-9-1-3-10(4-2-9)7-8(12)13/h11H,1-7H2,(H,12,13)
InChIKey
VCEKKKPFXABURR-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CC(=O)O
Isomeric Smiles
N1(CC(=O)O)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
4.218087
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8431177
LogD (pH = 7.4)
-3.9402897
Log P
-3.83408
Molar Refractivity
48.4151
Polarizability
18.973492
Polar Surface Area
64.01
Rotatable Bonds
4
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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