Molecule

ID:11703

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₄
Molecular Mass
248.27444
Exact Mass
248.10485899
Charge
0
InChI
InChI=1S/C14H16O4/c1-10-2-4-11(5-3-10)13(16)8-6-12(15)7-9-14(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKey
QTHAVLUZTVMQOZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C)CCC(=O)CCC(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)C)CCC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9855285
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5002852
LogD (pH = 7.4)
-1.143646
Log P
2.0236657
Molar Refractivity
66.8397
Polarizability
25.641382
Polar Surface Area
71.44
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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