Molecule

ID:21729

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H12O3/c15-14(16)10-17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey
UEXMWDXKHUIBSJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)c1ccccc1
Isomeric Smiles
C(=O)(COc1ccc(c2ccccc2)cc1)O
Calculated Properties
JChem
Acid pKa
3.884813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3204466
LogD (pH = 7.4)
-0.2805879
Log P
2.9407833
Molar Refractivity
63.742
Polarizability
26.15177
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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