Molecule

ID:30352

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-2-13-8-5-3-4-6-9(8)14(11(13)12)7-10(15)16/h3-6,12H,2,7H2,1H3,(H,15,16)
InChIKey
BXHNFDWROQVALT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=N)n(c2c1cccc2)CC(=O)O
Isomeric Smiles
c1(=N)n(c2c(n1CC)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4926353
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.612334
LogD (pH = 7.4)
-0.61272615
Log P
-0.6100345
Molar Refractivity
71.7696
Polarizability
22.338789
Polar Surface Area
67.63
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