Molecule

ID:33129

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)
InChIKey
WXTUPZCUXANAJB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)N1C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.42601
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5447686
LogD (pH = 7.4)
-0.21539941
Log P
2.652465
Molar Refractivity
64.5969
Polarizability
25.797235
Polar Surface Area
66.57
Rotatable Bonds
2
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