Molecule

ID:5266

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₄
Molecular Mass
372.45802
Exact Mass
372.20490739
Charge
0
InChI
InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
InChIKey
PHTPPZCTHZHCQD-UHFFFAOYSA-N
Canonic Smiles
NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC
Isomeric Smiles
C(C)Oc1ccc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)OCC
Calculated Properties
JChem
Acid pKa
11.056044
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.57406086
LogD (pH = 7.4)
1.6799573
Log P
3.42506
Molar Refractivity
108.5105
Polarizability
41.069206
Polar Surface Area
82.81
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-4.94
Solubility (Water)
4.27e-03 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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