Molecule

ID:77603

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O
Molecular Mass
162.22826
Exact Mass
162.10446507
Charge
0
InChI
InChI=1S/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3
InChIKey
ZNBVIYMIVFKTIW-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)C(=O)C
Isomeric Smiles
O=C(c1ccc(cc1)CCC)C
Calculated Properties
JChem
Acid pKa
16.224463
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9334521
LogD (pH = 7.4)
2.9334521
Log P
2.9334521
Molar Refractivity
50.704
Polarizability
19.530489
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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