Molecule

ID:115867

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-2-11-8(3-4-17-11)5-9(1)12-15-13(18-16-12)10-6-14-7-10/h1-2,5,10,14H,3-4,6-7H2
InChIKey
KFYNRJMEQWRIKS-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)c1ccc2c(c1)CCO2
Isomeric Smiles
n1c(noc1C1CNC1)c1cc2c(OCC2)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5154041
LogD (pH = 7.4)
-0.05832387
Log P
1.6604128
Molar Refractivity
77.2203
Polarizability
25.512028
Polar Surface Area
60.18
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