Molecule

ID:45536

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-16-11-7-8(13)4-5-9(11)14-12(15)10-3-2-6-17-10/h4-5,7,10H,2-3,6,13H2,1H3,(H,14,15)
InChIKey
GTBXIAHEQCZVHU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C1CCCO1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)C1OCCC1
Calculated Properties
JChem
Acid pKa
12.287559
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6623104
LogD (pH = 7.4)
0.66791385
Log P
0.66799116
Molar Refractivity
65.8243
Polarizability
24.379545
Polar Surface Area
73.58
Rotatable Bonds
3
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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