Molecule

ID:59535

General Information
Structure
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,13-14H,5-6H2
InChIKey
XAYXQZQVCFJKDG-UHFFFAOYSA-N
Canonic Smiles
OC1=CC(=O)CC(C1)c1ccc(cc1)O
Isomeric Smiles
C1=C(CC(CC1=O)c1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
8.508737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.776096
LogD (pH = 7.4)
1.7437688
Log P
1.7765211
Molar Refractivity
58.0115
Polarizability
21.703403
Polar Surface Area
57.53
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
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Molecule Details
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References
Bioactivity
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