Molecule

ID:79594

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-2-3-10-18-12-6-4-11(5-7-12)13(15)8-9-14(16)17/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKey
ONTSRRHNDXFIRG-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)OCCCC)O
Calculated Properties
JChem
Acid pKa
3.624317
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.65008944
LogD (pH = 7.4)
-0.81241465
Log P
2.5219839
Molar Refractivity
67.6909
Polarizability
26.313171
Polar Surface Area
63.6
Rotatable Bonds
8
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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