Molecule

ID:30156

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
InChIKey
FBEQOUNJJYSFJU-UHFFFAOYSA-N
Canonic Smiles
NCCc1c([nH]c2c1cc(OC)cc2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1CCN)cc(cc2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3238266
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3586134
LogD (pH = 7.4)
-1.3580948
Log P
-1.3570166
Molar Refractivity
63.9698
Polarizability
25.510336
Polar Surface Area
88.34
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