Molecule

ID:70150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3,13H2,1-2H3
InChIKey
DIEUGINJYISDCB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1)cc(c(c2)N)OC
Isomeric Smiles
[nH]1c(cc2cc(c(cc12)N)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.277226
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3625665
LogD (pH = 7.4)
1.3656521
Log P
1.3656967
Molar Refractivity
64.9595
Polarizability
25.452724
Polar Surface Area
77.34
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