Molecule

ID:115757

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-16-10-4-2-8(3-5-10)11-14-12(17-15-11)9-6-13-7-9/h2-5,9,13H,6-7H2,1H3
InChIKey
XLIMCEYDJBHYQB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1noc(n1)C1CNC1
Isomeric Smiles
n1c(noc1C1CNC1)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5472994
LogD (pH = 7.4)
-0.09023247
Log P
1.6285255
Molar Refractivity
73.9107
Polarizability
24.474882
Polar Surface Area
60.18
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