Molecule

ID:92255

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
InChIKey
GOERTRUXQHDLHC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)CN(C)C
Isomeric Smiles
[nH]1c2c(cc(cc2)OC)c(c1)CN(C)C
Calculated Properties
JChem
Acid pKa
16.30199
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4481684
LogD (pH = 7.4)
0.017971225
Log P
1.8557333
Molar Refractivity
62.1504
Polarizability
25.15151
Polar Surface Area
28.26
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
No Data Available
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Molecule Details
References
Bioactivity
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