Molecule

ID:18675

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-4-18-14-9(2)7-11(8-10(14)3)12(15)5-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKey
WPYQMXCIVGHKJB-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(C)cc(cc1C)C(=O)CCC(=O)O
Isomeric Smiles
c1(cc(c(c(c1)C)OCC)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9363024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0110109
LogD (pH = 7.4)
-0.61272246
Log P
2.5817356
Molar Refractivity
68.6483
Polarizability
26.16484
Polar Surface Area
63.6
Rotatable Bonds
6
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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