Molecule

ID:30201

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9(2)15-12-5-4-10(7-13)6-11(12)8-14-3/h4-7,9H,8H2,1-3H3
InChIKey
ZLMBCJDHVZKHBI-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(C=O)ccc1OC(C)C
Isomeric Smiles
c1(c(OC(C)C)ccc(c1)C=O)COC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1772366
LogD (pH = 7.4)
2.1772366
Log P
2.1772366
Molar Refractivity
59.8397
Polarizability
22.789871
Polar Surface Area
35.53
Rotatable Bonds
5
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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