Molecule

ID:70096

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKey
ICZLTZWATFXDLP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)Cc1ccccc1
Isomeric Smiles
C(=O)(C(C(=O)OCC)Cc1ccccc1)OCC
Calculated Properties
JChem
Acid pKa
16.139065
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7956457
LogD (pH = 7.4)
2.7956457
Log P
2.7956457
Molar Refractivity
67.2937
Polarizability
26.598373
Polar Surface Area
52.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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