Molecule

ID:50052

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c15-12(16)10-2-1-5-13-11(10)14-8-9-3-6-17-7-4-9/h1-2,5,9H,3-4,6-8H2,(H,13,14)(H,15,16)
InChIKey
FUVDHRPNJBQOMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1NCC1CCOCC1
Isomeric Smiles
c1(c(NCC2CCOCC2)nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5069983
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.1236445
LogD (pH = 7.4)
-0.8210801
Log P
-0.10693406
Molar Refractivity
64.9581
Polarizability
23.950676
Polar Surface Area
71.45
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