Molecule

ID:110881

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3
InChIKey
OEMSKMUAMXLNKL-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC2C(C1)C(=O)OC2=O
Isomeric Smiles
CC1=CCC2C(C1)C(=O)OC2=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1285126
LogD (pH = 7.4)
1.1285126
Log P
1.1285126
Molar Refractivity
42.279
Polarizability
16.485178
Polar Surface Area
43.37
Rotatable Bonds
0
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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