Molecule

ID:115856

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9-2-4-10(5-3-9)6-12-15-13(17-16-12)11-7-14-8-11/h2-5,11,14H,6-8H2,1H3
InChIKey
DFGNGGGAXRUMCG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cc1noc(n1)C1CNC1
Isomeric Smiles
n1c(onc1Cc1ccc(cc1)C)C1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.88995653
LogD (pH = 7.4)
0.5648846
Log P
2.2871943
Molar Refractivity
66.4239
Polarizability
24.795584
Polar Surface Area
50.95
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