Molecule

ID:14690

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-11-4-3-9(12(15)16)7-10(11)8-14-6-2-5-13-14/h2-7H,8H2,1H3,(H,15,16)
InChIKey
DCVDNCLNIKXKHF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1cccn1)C(=O)O
Isomeric Smiles
c1(cc(C(=O)O)ccc1OC)Cn1nccc1
Calculated Properties
JChem
Acid pKa
4.330836
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42790022
LogD (pH = 7.4)
-1.3162137
Log P
1.6254907
Molar Refractivity
73.2934
Polarizability
23.363232
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