Molecule

ID:80198

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c12-10(13)11(7-4-8-11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKey
JHZRNLRTNIDFKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCC1)c1ccccc1
Isomeric Smiles
O=C(C1(c2ccccc2)CCC1)O
Calculated Properties
JChem
Acid pKa
4.482037
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6344198
LogD (pH = 7.4)
-0.13261233
Log P
2.6908374
Molar Refractivity
49.2399
Polarizability
19.311716
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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