Molecule

ID:6112

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₄
Molecular Mass
218.25022
Exact Mass
218.12665707
Charge
0
InChI
InChI=1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)
InChIKey
BWWHOVJFNMPUKF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NCCCNC(=O)OCC
Isomeric Smiles
O=C(OCC)NCCCNC(=O)OCC
Calculated Properties
JChem
Acid pKa
15.334716
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.22740845
LogD (pH = 7.4)
0.22740845
Log P
0.22740845
Molar Refractivity
54.366
Polarizability
21.21696
Polar Surface Area
76.66
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.34
LOG S
-1.74
Solubility (Water)
3.99e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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