[(E)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino] 4-nitrobenzoate
Formula:C15H12N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino] 4-nitrobenzoate |
| MolecularFormula | C15H12N2O5 |
| Smiles | [O-][N+](c(cc1)ccc1C(O/N=C(\CCC1)/c2c1occ2)=O)=O |
| InChI | InChI=1S/C15H12N2O5/c18-15(10-4-6-11(7-5-10)17(19)20)22-16-13-2-1-3-14-12(13)8-9-21-14/h4-9H,1-3H2 |
| InChIK | GERMYMCBTFMSPW-UHFFFAOYSA-N |
| TotalMolweight | 300.269 |
| Molweight | 300.269 |
| MonoisotopicMass | 300.074623 |
| CLogP | 2.8579 |
| CLogS | -4.862 |
| H Acceptors | 7 |
| TotalSurfaceArea | 224.88 |
| Relative PSA | 0.35165 |
| PolarSurfaceArea | 97.62 |
| Druglikeness | -9.8804 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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