N-[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino]-4-nitroaniline
Formula:C14H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino]-4-nitroaniline |
| MolecularFormula | C14H13N3O3 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C(/CCC1)\c2c1occ2)=O |
| InChI | InChI=1S/C14H13N3O3/c18-17(19)11-6-4-10(5-7-11)15-16-13-2-1-3-14-12(13)8-9-20-14/h4-9,15H,1-3H2 |
| InChIK | GUTWHCQEOAYXHE-UHFFFAOYSA-N |
| TotalMolweight | 271.275 |
| Molweight | 271.275 |
| MonoisotopicMass | 271.095692 |
| CLogP | 3.7807 |
| CLogS | -4.24 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 208.59 |
| Relative PSA | 0.3236 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -6.5667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino]-4-nitroaniline | 2 - N-[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino]-4-nitroaniline
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