Molecule

ID:42410

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₄
Molecular Mass
268.26408
Exact Mass
268.07355886
Charge
0
InChI
InChI=1S/C16H12O4/c17-15(18)13-11-8-4-5-9-12(11)16(19)20-14(13)10-6-2-1-3-7-10/h1-9,13-14H,(H,17,18)
InChIKey
JBFZOPKAXVDCAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(OC(=O)c2c1cccc2)c1ccccc1
Isomeric Smiles
C1(C(OC(=O)c2c1cccc2)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7577982
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2365397
LogD (pH = 7.4)
-0.30175254
Log P
2.9795034
Molar Refractivity
71.7616
Polarizability
27.806145
Polar Surface Area
63.6
Rotatable Bonds
2
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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