Molecule

ID:5236

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₄
Molecular Mass
352.3838
Exact Mass
352.14230713
Charge
0
InChI
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKey
OWPMENVYXDJDOW-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(c(cc1O)O)c1[nH]nc(c1c1ccc2c(c1)OCCO2)C
Isomeric Smiles
c1c2OCCOc2ccc1c1c(C)n[nH]c1c1cc(CC)c(O)cc1O
Calculated Properties
JChem
LogD (pH = 7.4)
3.48
LogD (pH = 5.5)
3.49
Log P
3.49
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
9.21
Polar Surface Area
87.60
Polarizability
37.27
Molar Refractivity
99.05
LOG S
-5.32
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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