N-[(Z)-(2-morpholin-4-yl-1-nitroethylidene)amino]-4-nitroaniline
Formula:C12H15N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-morpholin-4-yl-1-nitroethylidene)amino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(2-morpholin-4-yl-1-nitroethylidene)amino]-4-nitroaniline |
| MolecularFormula | C12H15N5O5 |
| Smiles | [O-][N+](/C(/CN1CCOCC1)=N\Nc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C12H15N5O5/c18-16(19)11-3-1-10(2-4-11)13-14-12(17(20)21)9-15-5-7-22-8-6-15/h1-4,13H,5-9H2 |
| InChIK | BBXFTFONRXKBTO-UHFFFAOYSA-N |
| TotalMolweight | 309.281 |
| Molweight | 309.281 |
| MonoisotopicMass | 309.10732 |
| CLogP | -0.2418 |
| CLogS | -1.745 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 230.63 |
| Relative PSA | 0.42215 |
| PolarSurfaceArea | 128.5 |
| Druglikeness | -2.4928 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(2-morpholin-4-yl-1-nitroethylidene)amino]-4-nitroaniline | 2 - N-[(Z)-(2-morpholin-4-yl-1-nitroethylidene)amino]-4-nitroaniline
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