Molecule

ID:12667

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
InChIKey
HROJWOXFEZYMGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2ccccc2nc1O
Isomeric Smiles
n1c(c(nc2c1cccc2)CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.8482723
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.11107791
LogD (pH = 7.4)
-1.6942744
Log P
1.5462035
Molar Refractivity
55.2296
Polarizability
22.700178
Polar Surface Area
83.31
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