Molecule

ID:1297

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O
Molecular Mass
324.45982
Exact Mass
324.22016353
Charge
0
InChI
InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3
InChIKey
RXTHKWVSXOIHJS-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N(c1ccccc1)CC(N(CCc1ccccc1)C)C
Isomeric Smiles
O=C(N(CC(N(CCc1ccccc1)C)C)c1ccccc1)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1724204
LogD (pH = 7.4)
2.866086
Log P
4.223912
Molar Refractivity
100.4693
Polarizability
39.19359
Polar Surface Area
23.55
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.95
LOG S
-4.07
Solubility (Water)
2.76e-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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