[3-[(E)-2-morpholin-4-ium-4-ylethenyl]-2-nitrophenyl]-morpholin-4-ylmethanone
Formula:C17H22N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-2-morpholin-4-ium-4-ylethenyl]-2-nitrophenyl]-morpholin-4-ylmethanone is a drug-like molecule.
| MolName | [3-[(E)-2-morpholin-4-ium-4-ylethenyl]-2-nitrophenyl]-morpholin-4-ylmethanone |
| MolecularFormula | C17H22N3O5 |
| Smiles | [O-][N+](c(c(/C=C/[NH+]1CCOCC1)ccc1)c1C(N1CCOCC1)=O)=O |
| InChI | InChI=1S/C17H21N3O5/c21-17(19-8-12-25-13-9-19)15-3-1-2-14(16(15)20(22)23)4-5-18-6-10-24-11-7-18/h1-5H,6-13H2/p+1 |
| InChIK | OKFLZDXWVLCGMM-UHFFFAOYSA-O |
| TotalMolweight | 348.378 |
| Molweight | 348.378 |
| MonoisotopicMass | 348.155947 |
| CLogP | -0.4781 |
| CLogS | -2.066 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.9 |
| Relative PSA | 0.30333 |
| PolarSurfaceArea | 89.03 |
| Druglikeness | -2.2318 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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