Molecule

ID:115811

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c13-12-15-14-11(17-12)9-3-5-10(6-4-9)16-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,13,15)
InChIKey
MTDVKRLWWOIGBL-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(cc1)OCC1CC1
Isomeric Smiles
o1c(nnc1N)c1ccc(OCC2CC2)cc1
Calculated Properties
JChem
Acid pKa
12.98598
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4576857
LogD (pH = 7.4)
1.4576848
Log P
1.4576858
Molar Refractivity
74.6641
Polarizability
24.169353
Polar Surface Area
74.17
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