Molecule

ID:9442

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
InChIKey
LEMRHTTWKDVQEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)Oc1ccccc1
Isomeric Smiles
c1cc(cc(c1)CC(=O)O)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9182093
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5231326
LogD (pH = 7.4)
-0.09280714
Log P
3.1112814
Molar Refractivity
63.6064
Polarizability
24.843075
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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