Molecule

ID:91146

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey
LAOUKNRSKBRAMQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1NCc1ccccc1
Isomeric Smiles
N(c1c(cccc1)[N+](=O)[O-])Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.579964
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7604814
LogD (pH = 7.4)
3.7604809
Log P
3.7604814
Molar Refractivity
67.1849
Polarizability
24.756733
Polar Surface Area
55.17
Rotatable Bonds
4
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