Molecule

ID:125164

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)
InChIKey
ZADWXFSZEAPBJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1cn(c2c1cccc2)C)N
Isomeric Smiles
O=C(O)C(N)Cc1c2ccccc2n(c1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.87
LogD (pH = 5.5)
-0.86
Log P
-0.86
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.56
Polar Surface Area
68.25
Polarizability
23.37
Molar Refractivity
61.10
LOG S
-1.39
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation