Molecule
ID:80264
General Information
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5,10H,1-3H3
InChIKey
XBFQZUPPEMZVRQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(cc1C)OC
Isomeric Smiles
Oc1cc(c(cc1OC)C)OC
Calculated Properties
JChem
Acid pKa
10.317937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8677528
LogD (pH = 7.4)
1.8672384
Log P
1.8677593
Molar Refractivity
46.0065
Polarizability
17.74092
Polar Surface Area
38.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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