Molecule

ID:42999

General Information
Structure
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3
InChIKey
UJYUDTPLHOZSGT-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2C1CC(=C(C2)C)C
Isomeric Smiles
O1C(=O)C2C(C1=O)CC(=C(C2)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3718739
LogD (pH = 7.4)
1.3718739
Log P
1.3718739
Molar Refractivity
46.561
Polarizability
18.315548
Polar Surface Area
43.37
Rotatable Bonds
0
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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