Molecule

ID:113543

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀O₃
Molecular Mass
226.2274
Exact Mass
226.06299418
Charge
0
InChI
InChI=1S/C14H10O3/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
InChIKey
XPQWIAKMWGZBAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1coc2c1c1ccccc1cc2
Isomeric Smiles
c1(c2c3c(ccc2oc1)cccc3)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.9485807
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1011102
LogD (pH = 7.4)
0.34149137
Log P
2.7595942
Molar Refractivity
62.6569
Polarizability
26.436543
Polar Surface Area
50.44
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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