Molecule

ID:14724

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
OQDOERKDGCEBFR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1n[nH]c(c1)C(=O)O
Isomeric Smiles
c1(c2cc([nH]n2)C(=O)O)cc(c(cc1)OC)OC
Calculated Properties
Provided by Enamine
CLogP
2.22
H Donor
2
Polar Surface Area
84.44
Rotatable Bonds
4
JChem
Log P
1.57
LogD (pH = 7.4)
-1.81
LogD (pH = 5.5)
-0.43
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Polar Surface Area
84.44
Molar Refractivity
64
Polarizability
25.00
Acid pKa
3.49
Lipinski's Rule of Five
true
LOG S
-2.82
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