Molecule

ID:17999

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-10-4-2-3-9(7-10)11-5-6-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
CXJNSEPTHUTCMS-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1ccn(n1)CC(=O)O
Isomeric Smiles
n1n(CC(=O)O)ccc1c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.6668367
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08608065
LogD (pH = 7.4)
-1.5678322
Log P
1.6390188
Molar Refractivity
72.2734
Polarizability
24.792044
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