Molecule

ID:33590

General Information
Structure
MolImage
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)8-4-3-5-9(6-8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey
LWUZJUHOIOFIQR-UHFFFAOYSA-N
Canonic Smiles
CC(c1onc(n1)c1cccc(c1)C(=O)O)C
Isomeric Smiles
n1c(noc1C(C)C)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9008052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5091254
LogD (pH = 7.4)
-0.12705281
Log P
3.1147134
Molar Refractivity
72.9835
Polarizability
23.510653
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