Molecule

ID:119656

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1
InChIKey
MXBNEEHQIDLPLQ-JTQLQIEISA-N
Canonic Smiles
O=C1Nc2ccccc2C(=O)N2[C@H]1CCC2
Isomeric Smiles
C1(=O)N2[C@H](C(=O)Nc3c1cccc3)CCC2
Calculated Properties
JChem
Acid pKa
12.020481
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4780312
LogD (pH = 7.4)
1.4780215
Log P
1.4780314
Molar Refractivity
60.52
Polarizability
22.126907
Polar Surface Area
49.41
Rotatable Bonds
0
Lipinski's Rule of Five
true
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