Molecule

ID:40427

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8-10(7-13-14-8)9-4-5-11(15-2)12(6-9)16-3/h4-7H,1-3H3,(H,13,14)
InChIKey
YZJNMGYQMUUWQZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c[nH]nc1C
Isomeric Smiles
c1(c2cc(c(cc2)OC)OC)c(n[nH]c1)C
Calculated Properties
JChem
Acid pKa
15.408386
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7398993
LogD (pH = 7.4)
1.740673
Log P
1.7406828
Molar Refractivity
62.3995
Polarizability
24.885803
Polar Surface Area
47.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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