Molecule

ID:53428

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-2-16-10-9(11(14)15)12-7-5-3-4-6-8(7)13-10/h3-6H,2H2,1H3,(H,14,15)
InChIKey
NEBLBCLYWNCQIH-UHFFFAOYSA-N
Canonic Smiles
CCOc1nc2ccccc2nc1C(=O)O
Isomeric Smiles
c1(nc2c(nc1OCC)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9120545
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.53552204
LogD (pH = 7.4)
-1.0746508
Log P
2.1361058
Molar Refractivity
55.8599
Polarizability
22.759743
Polar Surface Area
72.31
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