Molecule

ID:25900

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8-9H,2-3,7H2,1H3
InChIKey
YESCIRFCEGIMED-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)C=O
Isomeric Smiles
O=Cc1cc(OCCCC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.851976
LogD (pH = 7.4)
2.851976
Log P
2.851976
Molar Refractivity
52.9788
Polarizability
20.263678
Polar Surface Area
26.3
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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