Molecule

ID:101807

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₂
Molecular Mass
158.19826
Exact Mass
158.1055277
Charge
0
InChI
InChI=1S/C7H14N2O2/c1-3-6-11-7(10)9-5-4-8-2/h3,8H,1,4-6H2,2H3,(H,9,10)
InChIKey
KWUXKYITOPQQRK-UHFFFAOYSA-N
Canonic Smiles
CNCCNC(=O)OCC=C
Isomeric Smiles
C(=O)(NCCNC)OCC=C
Calculated Properties
JChem
Acid pKa
15.36862
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.0030668
LogD (pH = 7.4)
-1.9630842
Log P
0.17952529
Molar Refractivity
42.8733
Polarizability
16.820757
Polar Surface Area
50.36
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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