Molecule

ID:111007

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
MDHYEMXUFSJLGV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCc1ccccc1
Isomeric Smiles
CC(=O)OCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.94
LogD (pH = 5.5)
1.94
Log P
1.94
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.99
Polar Surface Area
26.30
Polarizability
18.20
Molar Refractivity
46.78
LOG S
-1.62
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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