Molecule
ID:35784
General Information
Molecular Formula
C₁₈H₁₈N₂O₅
Molecular Mass
342.34592
Exact Mass
342.12157169
Charge
0
InChI
InChI=1S/C18H18N2O5/c1-10-19-13-7-11(18(21)22)5-6-14(13)20(10)12-8-15(23-2)17(25-4)16(9-12)24-3/h5-9H,1-4H3,(H,21,22)
InChIKey
RBZOCMDZFLQPML-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)n1c(C)nc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(c(nc2c1ccc(C(=O)O)c2)C)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
2.327447
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.113436274
LogD (pH = 7.4)
-1.223641
Log P
-0.018828558
Molar Refractivity
101.0486
Polarizability
36.562187
Polar Surface Area
82.81
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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