Molecule

ID:105525

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇NO₆
Molecular Mass
367.35208
Exact Mass
367.10558727
Charge
0
InChI
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3
InChIKey
IYGYMKDQCDOMRE-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C1C1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
Isomeric Smiles
CN1CCc2cc3c(OCO3)cc2C1C1OC(=O)c2c1ccc1c2OCO1
Calculated Properties
JChem
Acid pKa
14.719359
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.7533164
LogD (pH = 7.4)
2.3607793
Log P
2.6769574
Molar Refractivity
93.4534
Polarizability
36.674076
Polar Surface Area
66.46
Rotatable Bonds
1
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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