Molecule

ID:67731

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKey
GCFQXKYHWFWGSB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1CCCC2
Isomeric Smiles
c1(cccc2CCCCc12)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1111197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6799479
LogD (pH = 7.4)
-0.008833267
Log P
3.083083
Molar Refractivity
50.7964
Polarizability
19.131971
Polar Surface Area
37.3
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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