Molecule

ID:80405

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-8H,1-4H2
InChIKey
BRHQMPOFCRGJCM-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2C1C1CCC2CC1
Isomeric Smiles
O1C(=O)C2C(C1=O)C1CCC2CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3573853
LogD (pH = 7.4)
1.3573853
Log P
1.3573853
Molar Refractivity
44.1754
Polarizability
17.8503
Polar Surface Area
43.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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