N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-morpholin-4-yl-2-nitroaniline
Formula:C17H23N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-morpholin-4-yl-2-nitroaniline is a drug-like molecule.
| MolName | N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-morpholin-4-yl-2-nitroaniline |
| MolecularFormula | C17H23N5O3 |
| Smiles | [O-][N+](c(ccc(N1CCOCC1)c1)c1N/N=C1\C(CC2)CCN2C1)=O |
| InChI | InChI=1S/C17H23N5O3/c23-22(24)17-2-1-14(21-7-9-25-10-8-21)11-15(17)18-19-16-12-20-5-3-13(16)4-6-20/h1-2,11,13,18H,3-10,12H2 |
| InChIK | XJFCQZVCTPJZIX-UHFFFAOYSA-N |
| TotalMolweight | 345.402 |
| Molweight | 345.402 |
| MonoisotopicMass | 345.18009 |
| CLogP | 1.4902 |
| CLogS | -2.463 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 257.8 |
| Relative PSA | 0.27343 |
| PolarSurfaceArea | 85.92 |
| Druglikeness | 0.17382 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-morpholin-4-yl-2-nitroaniline | 2 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-morpholin-4-yl-2-nitroaniline
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