Molecule

ID:31597

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,13,15H,1-4,7-8H2,(H,16,17)
InChIKey
BYQPFMCNFLPFLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(c1ccc2c(c1)CCCC2)O
Isomeric Smiles
c1c(ccc2c1CCCC2)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.5218887
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7012529
LogD (pH = 7.4)
-0.06962313
Log P
2.7215745
Molar Refractivity
65.5653
Polarizability
25.302704
Polar Surface Area
57.53
Rotatable Bonds
4
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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