Molecule

ID:21563

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₄
Molecular Mass
242.27162
Exact Mass
242.12665707
Charge
0
InChI
InChI=1S/C11H18N2O4/c14-10(17-7-8-2-1-5-16-8)6-9-11(15)13-4-3-12-9/h8-9,12H,1-7H2,(H,13,15)
InChIKey
AFRAXTHYXDRJLK-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1NCCNC1=O)OCC1CCCO1
Isomeric Smiles
C1(=O)C(CC(=O)OCC2OCCC2)NCCN1
Calculated Properties
JChem
Acid pKa
14.007012
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6782197
LogD (pH = 7.4)
-0.9997012
Log P
-0.9782512
Molar Refractivity
59.081
Polarizability
23.815632
Polar Surface Area
76.66
Rotatable Bonds
5
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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