Molecule

ID:30274

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃O₃
Molecular Mass
317.38282
Exact Mass
317.17394161
Charge
0
InChI
InChI=1S/C17H23N3O3/c1-20(2)5-3-4-18-11-13-8-12-9-15-16(23-7-6-22-15)10-14(12)19-17(13)21/h8-10,18H,3-7,11H2,1-2H3,(H,19,21)
InChIKey
MGEKAAIYAMKRLV-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNCc1cc2cc3OCCOc3cc2[nH]c1=O)C
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc1c(c2)OCCO1)CNCCCN(C)C
Calculated Properties
JChem
Acid pKa
13.638294
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.380259
LogD (pH = 7.4)
-1.922238
Log P
0.62935704
Molar Refractivity
91.685
Polarizability
34.56065
Polar Surface Area
62.83
Rotatable Bonds
6
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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