Molecule

ID:119103

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(C)C(=O)C(C1)(C)C
Isomeric Smiles
C1(=CC(=O)CC(C1=O)(C)C)C
Calculated Properties
JChem
Acid pKa
18.851038
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1610963
LogD (pH = 7.4)
2.1610963
Log P
2.1610963
Molar Refractivity
43.3914
Polarizability
16.482826
Polar Surface Area
34.14
Rotatable Bonds
0
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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