Molecule

ID:13382

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)
InChIKey
JKBUDDSGMWGQDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(o1)c1ccccc1
Isomeric Smiles
c1cc(oc1c1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8110027
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7578982
LogD (pH = 7.4)
-0.015831975
Log P
2.5271285
Molar Refractivity
59.5252
Polarizability
24.176962
Polar Surface Area
50.44
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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