Molecule

ID:31902

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c1-7-12-10(11(15)16)13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
InChIKey
LKHWSFIGCBUXGJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(nc1C)C(=O)O
Isomeric Smiles
c1(nn(c(n1)C)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.776251
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0688739
LogD (pH = 7.4)
-1.945961
Log P
1.6071392
Molar Refractivity
61.4148
Polarizability
23.18171
Polar Surface Area
77.24
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