Molecule

ID:130604

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,15H,5-6H2,1-2H3
InChIKey
HMBHRMFLDKKSCT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCN=C(c1[nH]2)C
Isomeric Smiles
CC1=NCCc2c1[nH]c1c2cc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.310623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.65796745
LogD (pH = 7.4)
1.620268
Log P
1.6682112
Molar Refractivity
64.1514
Polarizability
25.353596
Polar Surface Area
37.38
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
References
Bioactivity
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