Molecule

ID:28612

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-16-9-4-2-8(3-5-9)10-6-7-11(13-12)15-14-10/h2-7H,12H2,1H3,(H,13,15)
InChIKey
ASGDUFOXUMFAMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(nn1)NN
Isomeric Smiles
n1nc(NN)ccc1c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
18.56777
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3331108
LogD (pH = 7.4)
1.631757
Log P
1.637308
Molar Refractivity
65.012
Polarizability
24.57777
Polar Surface Area
73.06
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