Molecule

ID:62916

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅N₃O₃
Molecular Mass
331.4094
Exact Mass
331.18959168
Charge
0
InChI
InChI=1S/C18H25N3O3/c1-23-16-3-4-17-14(12-16)11-15(18(22)20-17)13-19-5-2-6-21-7-9-24-10-8-21/h3-4,11-12,19H,2,5-10,13H2,1H3,(H,20,22)
InChIKey
IEWZQQAAFANVIX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(=O)[nH]2)CNCCCN1CCOCC1
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
14.074808
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0711284
LogD (pH = 7.4)
-1.0081474
Log P
0.7400528
Molar Refractivity
96.2653
Polarizability
36.416584
Polar Surface Area
62.83
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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