Molecule

ID:752

General Information
Structure
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Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
InChIKey
HSRJKNPTNIJEKV-UHFFFAOYSA-N
Canonic Smiles
OCC(COc1ccccc1OC)O
Isomeric Smiles
O(CC(O)CO)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
13.624145
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.33746633
LogD (pH = 7.4)
0.33746606
Log P
0.33746633
Molar Refractivity
51.2392
Polarizability
20.314726
Polar Surface Area
58.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-1.12
Solubility (Water)
1.49e+01 g/l
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
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Molecule Details
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References
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Bioactivity
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