Molecule

ID:50381

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₃
Molecular Mass
186.20836
Exact Mass
186.10044232
Charge
0
InChI
InChI=1S/C8H14N2O3/c1-10-4-3-9-6(8(10)12)5-7(11)13-2/h6,9H,3-5H2,1-2H3
InChIKey
FFDKLVYNKNGVEV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1NCCN(C1=O)C
Isomeric Smiles
C1(=O)C(CC(=O)OC)NCCN1C
Calculated Properties
JChem
Acid pKa
19.029919
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8933135
LogD (pH = 7.4)
-1.1958531
Log P
-1.1731642
Molar Refractivity
45.723
Polarizability
18.306417
Polar Surface Area
58.64
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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