Molecule

ID:79575

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-3-4-12-13(18-8-10-7-17-10)6-5-11(9(2)15)14(12)16/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKey
MFQPJCQHHKUDNM-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCC2CO2)ccc(c1O)C(=O)C
Isomeric Smiles
O1C(C1)COc1c(c(c(cc1)C(=O)C)O)CCC
Calculated Properties
JChem
Acid pKa
10.414628
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.963477
LogD (pH = 7.4)
2.9630654
Log P
2.9634821
Molar Refractivity
67.8928
Polarizability
26.29686
Polar Surface Area
59.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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