Molecule

ID:65314

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₃
Molecular Mass
154.1632
Exact Mass
154.06299418
Charge
0
InChI
InChI=1S/C8H10O3/c9-6-3-8(4-6)1-5(2-8)7(10)11/h5H,1-4H2,(H,10,11)
InChIKey
FGDRQRQOJRZARK-UHFFFAOYSA-N
Canonic Smiles
O=C1CC2(C1)CC(C2)C(=O)O
Isomeric Smiles
C12(CC(C1)C(=O)O)CC(=O)C2
Calculated Properties
JChem
Acid pKa
4.1960974
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.93266916
LogD (pH = 7.4)
-2.6463976
Log P
0.38971043
Molar Refractivity
37.1078
Polarizability
14.670486
Polar Surface Area
54.37
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
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References
Bioactivity
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