Molecule

ID:54166

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₃O₃
Molecular Mass
329.39352
Exact Mass
329.17394161
Charge
0
InChI
InChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-20-16(12-14-8-5-4-6-9-14)19-13-15-10-7-11-23-15/h4-11H,12-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
LRWUURORGVGWJT-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NCc1ccco1
Isomeric Smiles
c1(ccccc1)C/C(=N\NC(=O)OC(C)(C)C)/NCc1ccco1
Calculated Properties
JChem
Acid pKa
8.959325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0191584
LogD (pH = 7.4)
3.0095341
Log P
3.0200102
Molar Refractivity
91.4402
Polarizability
35.285423
Polar Surface Area
75.86
Rotatable Bonds
7
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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