Molecule

ID:18405

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8-4-3-5-10(6-8)15-13(18)11(7-12(16)17)9(2)14-15/h3-6,18H,7H2,1-2H3,(H,16,17)
InChIKey
SJNYDJCKGXFGKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1O)c1cccc(c1)C
Isomeric Smiles
n1(c(c(c(n1)C)CC(=O)O)O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
4.082214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6375227
LogD (pH = 7.4)
-1.8395908
Log P
1.9640728
Molar Refractivity
66.5942
Polarizability
25.734982
Polar Surface Area
75.35
Rotatable Bonds
3
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