Molecule

ID:1261

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₄O₃
Molecular Mass
396.48272
Exact Mass
396.21614078
Charge
0
InChI
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChIKey
PXDBZSCGSQSKST-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
O(c1ccc(Cc2n(CCN(CC)CC)c3c(n2)cc([N+](=O)[O-])cc3)cc1)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.8934477
LogD (pH = 7.4)
2.1007571
Log P
4.311966
Molar Refractivity
115.0806
Polarizability
44.717815
Polar Surface Area
76.11
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.99
LOG S
-4.52
Solubility (Water)
1.21e-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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