Molecule

ID:90526

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3
InChIKey
OZZYKXXGCOLLLO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C=CC=CC
Isomeric Smiles
O(C(=O)/C=C/C=C/C)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.18
LogD (pH = 5.5)
2.18
Log P
2.18
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.81
Polar Surface Area
26.30
Polarizability
15.82
Molar Refractivity
42.80
LOG S
-2.16
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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