Molecule

ID:6330

General Information
Structure
Molecular Formula
C₂₁H₂₈N₂O₃
Molecular Mass
356.45862
Exact Mass
356.20999277
Charge
0
InChI
InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
InChIKey
NEAZMARKCJKUMF-QGZVFWFLSA-N
Canonic Smiles
C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
Isomeric Smiles
o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=N[C@H](C)CO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5560255
LogD (pH = 7.4)
4.5632663
Log P
4.5633593
Molar Refractivity
102.6566
Polarizability
39.192818
Polar Surface Area
56.85
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.15
LOG S
-4.56
Solubility (Water)
9.85e-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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