Molecule

ID:21732

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16)
InChIKey
FHZZJODNIQXLLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)OCCCc1ccccc1
Isomeric Smiles
C(=O)(O)CCCC(=O)OCCCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.311912
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4362806
LogD (pH = 7.4)
-0.30460596
Log P
2.6496828
Molar Refractivity
66.8757
Polarizability
26.34963
Polar Surface Area
63.6
Rotatable Bonds
9
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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