Molecule

ID:21730

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-11(14)6-7-12(15)16-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
IRVZRNOWHCEDRV-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)OCCc1ccccc1
Isomeric Smiles
C(=O)(CCC(=O)OCCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.18651
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4290846
LogD (pH = 7.4)
-1.2820445
Log P
1.7605454
Molar Refractivity
57.6737
Polarizability
22.680204
Polar Surface Area
63.6
Rotatable Bonds
7
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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