Molecule

ID:120292

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₄
Molecular Mass
248.27444
Exact Mass
248.10485899
Charge
0
InChI
InChI=1S/C14H16O4/c1-9(15)4-5-11-12(16)7-10(8-13(11)17)14-3-2-6-18-14/h2-3,6,10-11H,4-5,7-8H2,1H3
InChIKey
JXDFDGCPSMNLTG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCC1C(=O)CC(CC1=O)c1ccco1
Isomeric Smiles
C1(C(=O)CC(c2occc2)CC1=O)CCC(=O)C
Calculated Properties
JChem
Acid pKa
10.341109
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.665528
LogD (pH = 7.4)
1.6650411
Log P
1.6655343
Molar Refractivity
65.0451
Polarizability
25.136768
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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