Molecule

ID:31381

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-12-7-8-3-4-10(13-2)9(5-8)6-11/h3-6H,7H2,1-2H3
InChIKey
RASYJFLRBZVXKN-UHFFFAOYSA-N
Canonic Smiles
COCc1ccc(c(c1)C=O)OC
Isomeric Smiles
c1(c(ccc(c1)COC)OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4038537
LogD (pH = 7.4)
1.4038537
Log P
1.4038537
Molar Refractivity
50.6723
Polarizability
19.11443
Polar Surface Area
35.53
Rotatable Bonds
4
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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