Molecule

ID:17870

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)
InChIKey
PNKYIZBUGAZUHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1nccc2
Isomeric Smiles
c12c(cccc1cccn2)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8682961
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34831873
LogD (pH = 7.4)
-1.8532969
Log P
1.0928364
Molar Refractivity
52.5271
Polarizability
21.811754
Polar Surface Area
59.42
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