Molecule

ID:60342

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₄
Molecular Mass
329.35046
Exact Mass
329.1375561
Charge
0
InChI
InChI=1S/C17H19N3O4/c1-4-23-17(21)14-13(10-5-7-11(22-3)8-6-10)12-9(2)19-20-16(12)24-15(14)18/h5-8,13H,4,18H2,1-3H3,(H,19,20)
InChIKey
LHMYJBUEMRJYKU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(C)n[nH]2
Isomeric Smiles
O1C(=C(C(c2ccc(cc2)OC)c2c1[nH]nc2C)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
10.642387
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9108095
LogD (pH = 7.4)
1.9117403
Log P
1.9119976
Molar Refractivity
97.6168
Polarizability
33.695087
Polar Surface Area
99.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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