Molecule

ID:33592

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7(2)11-13-10(14-17-11)8-3-5-9(6-4-8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey
ZUZOSTFYGLSNRP-UHFFFAOYSA-N
Canonic Smiles
CC(c1onc(n1)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
n1c(noc1C(C)C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.7238133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3379138
LogD (pH = 7.4)
-0.21583481
Log P
3.1147134
Molar Refractivity
72.9835
Polarizability
23.511787
Polar Surface Area
76.22
Rotatable Bonds
3
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