Molecule

ID:78701

General Information
Structure
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Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
InChIKey
CRUILBNAQILVHZ-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cccc1OC
Isomeric Smiles
O(c1c(cccc1OC)OC)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.50
LogD (pH = 5.5)
1.50
Log P
1.50
Rotatable Bonds
3
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.44
Polar Surface Area
27.69
Polarizability
17.54
Molar Refractivity
45.45
LOG S
-1.48
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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