Molecule

ID:59804

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₄
Molecular Mass
246.25856
Exact Mass
246.08920893
Charge
0
InChI
InChI=1S/C14H14O4/c1-2-3-4-12(16)11-7-9-5-6-10(15)8-13(9)18-14(11)17/h5-8,15H,2-4H2,1H3
InChIKey
HNGFGKVOBTXCOZ-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1cc2ccc(cc2oc1=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)CCCC
Calculated Properties
JChem
Acid pKa
7.318415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9798303
LogD (pH = 7.4)
2.6459265
Log P
2.986336
Molar Refractivity
66.9838
Polarizability
25.593935
Polar Surface Area
63.6
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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