Molecule

ID:35443

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-8-3-4-10(7-9(8)2)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-5+
InChIKey
FUVFAUBWEXSLEY-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)C)C
Isomeric Smiles
C(=O)(/C=C/c1cc(c(cc1)C)C)O
Calculated Properties
JChem
Acid pKa
4.7481575
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3410065
LogD (pH = 7.4)
0.5641762
Log P
3.162929
Molar Refractivity
53.1423
Polarizability
19.719614
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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