Molecule

ID:86156

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-10-2-4-11(5-3-10)6-7-12(14)8-9-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKey
NEAWYNDZYLARBH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)/C=C/c1ccc(cc1)C
Isomeric Smiles
O=C(CCC(=O)/C=C/c1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
4.422494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.69313
LogD (pH = 7.4)
-0.0665645
Log P
2.8039958
Molar Refractivity
62.5455
Polarizability
23.554531
Polar Surface Area
54.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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