Molecule

ID:86904

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
OEEUWZITKKSXAZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
4.2532134
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6007183
LogD (pH = 7.4)
-1.127376
Log P
1.8691775
Molar Refractivity
52.3953
Polarizability
20.03144
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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