Molecule

ID:117020

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c10-5-6-4-7-9(8-6)2-1-3-11-7/h4,10H,1-3,5H2
InChIKey
VHJUJFCWUIQFGV-UHFFFAOYSA-N
Canonic Smiles
OCc1nn2c(c1)OCCC2
Isomeric Smiles
c12n(nc(c1)CO)CCCO2
Calculated Properties
JChem
Acid pKa
13.956197
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46474913
LogD (pH = 7.4)
-0.46471798
Log P
-0.46471748
Molar Refractivity
49.868
Polarizability
15.0402565
Polar Surface Area
47.28
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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