Molecule

ID:120412

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c14-13(15)9-11(12-7-4-8-16-12)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)
InChIKey
SURWKZCXLRGYFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)c1ccccc1
Isomeric Smiles
c1(C(CC(=O)O)c2ccccc2)occc1
Calculated Properties
JChem
Acid pKa
4.546223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.46025
LogD (pH = 7.4)
-0.31255698
Log P
2.4586787
Molar Refractivity
59.0781
Polarizability
22.820583
Polar Surface Area
50.44
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