(E)-3-(4-nitrophenyl)-1-[4-[(4-nitrophenyl)methylideneamino]phenyl]prop-2-en-1-one
Formula:C22H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-[4-[(4-nitrophenyl)methylideneamino]phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-[4-[(4-nitrophenyl)methylideneamino]phenyl]prop-2-en-1-one |
| MolecularFormula | C22H15N3O5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2/N=C/c(cc2)ccc2[N+]([O-])=O)=O)cc1)=O |
| InChI | InChI=1S/C22H15N3O5/c26-22(14-5-16-1-10-20(11-2-16)24(27)28)18-6-8-19(9-7-18)23-15-17-3-12-21(13-4-17)25(29)30/h1-15H |
| InChIK | NMSRPIBTBDJFSE-UHFFFAOYSA-N |
| TotalMolweight | 401.377 |
| Molweight | 401.377 |
| MonoisotopicMass | 401.101172 |
| CLogP | 2.8344 |
| CLogS | -6.302 |
| H Acceptors | 8 |
| TotalSurfaceArea | 309.13 |
| Relative PSA | 0.27623 |
| PolarSurfaceArea | 121.07 |
| Druglikeness | -3.9439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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