Molecule

ID:44536

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c12-10-1-2-11(9(7-10)8-14)13-3-5-15-6-4-13/h1-2,7,14H,3-6,8,12H2
InChIKey
VUCXPUVUVWCVDL-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(N)ccc1N1CCOCC1
Isomeric Smiles
c1(c(cc(cc1)N)CO)N1CCOCC1
Calculated Properties
JChem
Acid pKa
15.049113
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.07461747
LogD (pH = 7.4)
0.2599932
Log P
0.2665135
Molar Refractivity
61.0774
Polarizability
22.395742
Polar Surface Area
58.72
Rotatable Bonds
2
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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