Molecule

ID:128670

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)
InChIKey
QTSHPXKETKYZMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCc1cc(OC)cc(c1C(=O)O)O
Isomeric Smiles
COc1ccc(cc1)CCc1cc(cc(c1C(=O)O)O)OC
Calculated Properties
JChem
Acid pKa
2.9267926
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6694736
LogD (pH = 7.4)
0.71562004
Log P
4.1982837
Molar Refractivity
82.5597
Polarizability
31.434523
Polar Surface Area
75.99
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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