Molecule

ID:53344

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-8(2)6-7-15-11-10(5-4-9(3)14-11)12(16)18-13(15)17/h4-5,8H,6-7H2,1-3H3
InChIKey
BOEVBTAVBFXHEZ-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c(=O)oc(=O)c2c1nc(C)cc2)C
Isomeric Smiles
c1c(nc2c(c1)c(=O)oc(=O)n2CCC(C)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4592183
LogD (pH = 7.4)
2.4592474
Log P
2.4592476
Molar Refractivity
66.1125
Polarizability
25.327873
Polar Surface Area
59.5
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