Molecule

ID:33739

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-11-3-2-9(12(15)16)6-10(11)7-14-5-4-13-8-14/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
FXQYSEITUGBQOJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1cncc1)C(=O)O
Isomeric Smiles
c1(cc(C(=O)O)ccc1OC)Cn1cncc1
Calculated Properties
JChem
Acid pKa
4.3330173
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4880793
LogD (pH = 7.4)
-0.23968893
Log P
0.42904004
Molar Refractivity
62.2415
Polarizability
23.370068
Polar Surface Area
64.35
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