Molecule

ID:91096

General Information
Structure
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
InChIKey
MNALUTYMBUBKNX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCCC2=O
Isomeric Smiles
O=C1c2c(cc(cc2)OC)CCC1
Calculated Properties
JChem
Acid pKa
16.876513
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1234534
LogD (pH = 7.4)
2.1234534
Log P
2.1234534
Molar Refractivity
50.7899
Polarizability
19.52892
Polar Surface Area
26.3
Rotatable Bonds
1
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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