Molecule

ID:85660

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O
Molecular Mass
162.22826
Exact Mass
162.10446507
Charge
0
InChI
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChIKey
PDLCCNYKIIUWHA-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)C(=O)C)C
Isomeric Smiles
O=C(c1ccc(cc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
16.216015
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7759025
LogD (pH = 7.4)
2.7759025
Log P
2.7759025
Molar Refractivity
50.6516
Polarizability
19.529812
Polar Surface Area
17.07
Rotatable Bonds
2
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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