Molecule

ID:33078

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-11(13-16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKey
UBSBRLFVQKHLPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccccc1
Isomeric Smiles
n1c(noc1CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.4091887
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0314137
LogD (pH = 7.4)
-0.7392284
Log P
2.154733
Molar Refractivity
67.4192
Polarizability
21.780626
Polar Surface Area
76.22
Rotatable Bonds
4
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
References
Bioactivity
Navigation