Molecule

ID:31441

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-2-17-13-9-11-5-3-4-10(11)8-12(13)6-7-14(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKey
YFOJVRAQJIZTOK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2CCCc2cc1CCC(=O)O
Isomeric Smiles
c1(c(cc2c(c1)CCC2)OCC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5095963
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.230961
LogD (pH = 7.4)
0.46118006
Log P
3.262385
Molar Refractivity
66.0596
Polarizability
25.36167
Polar Surface Area
46.53
Rotatable Bonds
5
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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