Molecule

ID:255

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₄
Molecular Mass
218.25022
Exact Mass
218.12665707
Charge
0
InChI
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
InChIKey
NPPQSCRMBWNHMW-UHFFFAOYSA-N
Canonic Smiles
CCCC(COC(=O)N)(COC(=O)N)C
Isomeric Smiles
O(CC(CCC)(COC(=O)N)C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.171697
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9272529
LogD (pH = 7.4)
0.9272529
Log P
0.9272529
Molar Refractivity
53.0367
Polarizability
21.21696
Polar Surface Area
104.64
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.06
LOG S
-1.95
Solubility (Water)
2.47e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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