Molecule

ID:4927

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₃O₄
Molecular Mass
341.36116
Exact Mass
341.1375561
Charge
0
InChI
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
InChIKey
VEGKZYFYGCWXMN-UHFFFAOYSA-N
Canonic Smiles
CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)OC)CNC(=O)c1nc(c(cc1)C#N)OCC)OC
Calculated Properties
JChem
Acid pKa
13.157696
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.2745612
LogD (pH = 7.4)
2.2745605
Log P
2.2745612
Molar Refractivity
92.2901
Polarizability
34.96645
Polar Surface Area
93.47
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-4.11
Solubility (Water)
2.65e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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