Molecule

ID:114074

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
InChIKey
VINZRIOXUAXYCB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1c(C)cccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2773554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3155007
LogD (pH = 7.4)
-0.9067508
Log P
2.525187
Molar Refractivity
71.9005
Polarizability
23.942492
Polar Surface Area
55.12
Rotatable Bonds
2
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
暂无数据
点击上传数据
References
Bioactivity
Navigation