Molecule

ID:79519

General Information
Structure
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-4-5-6-10-13(17)11(8(2)15)7-12(9(3)16)14(10)18/h7,17-18H,4-6H2,1-3H3
InChIKey
GDGHNYQYNKMDPY-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(c(c1)C(=O)C)O)CCCC)O)C
Calculated Properties
JChem
Acid pKa
8.579107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6281786
LogD (pH = 7.4)
3.6008012
Log P
3.6285377
Molar Refractivity
69.6696
Polarizability
26.314056
Polar Surface Area
74.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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