Molecule

ID:76152

General Information
Structure
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H12O3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
DCDYPMNXCDXNJZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)Oc1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
4.2989135
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.418977
LogD (pH = 7.4)
0.6807529
Log P
3.6445372
Molar Refractivity
64.5962
Polarizability
24.739038
Polar Surface Area
46.53
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
References
Bioactivity
Navigation