Molecule

ID:11698

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c14-12-7-6-10(11(12)8-13(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKey
GMVRVPYITUYSHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=C(CCC1=O)c1ccccc1
Isomeric Smiles
C1(=C(CCC1=O)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.313475
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8652836
LogD (pH = 7.4)
-0.8759166
Log P
2.077225
Molar Refractivity
59.7402
Polarizability
22.90489
Polar Surface Area
54.37
Rotatable Bonds
3
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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