Molecule

ID:116229

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-14-7-3-6(4-8(5-7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
InChIKey
YHNDYIWQCBMYSL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
12.825193
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.51943713
LogD (pH = 7.4)
0.51943576
Log P
0.5194373
Molar Refractivity
69.1853
Polarizability
21.929865
Polar Surface Area
83.4
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