Molecule

ID:267

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₃
Molecular Mass
344.44792
Exact Mass
344.20999277
Charge
0
InChI
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
InChIKey
DUDKAZCAISNGQN-UHFFFAOYSA-N
Canonic Smiles
CN1CCCN=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O
Isomeric Smiles
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC1=NCCCN1C
Calculated Properties
JChem
Acid pKa
11.534397
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.33849546
LogD (pH = 7.4)
1.6232712
Log P
2.624536
Molar Refractivity
97.131
Polarizability
37.893944
Polar Surface Area
62.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.89
LOG S
-3.78
Solubility (Water)
5.67e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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