Molecule

ID:127019

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1
InChIKey
NMMYBAVYBMEWOL-AWEZNQCLSA-N
Canonic Smiles
COc1ccc(cc1OC)[C@@H]1CCc2c(O1)cc(cc2O)O
Isomeric Smiles
COc1ccc(cc1OC)[C@@H]1CCc2c(cc(cc2O1)O)O
Calculated Properties
JChem
Acid pKa
9.554902
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1617608
LogD (pH = 7.4)
3.1587868
Log P
3.1617987
Molar Refractivity
81.6028
Polarizability
31.572456
Polar Surface Area
68.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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