[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C22H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C22H17N3O5 |
| Smiles | [O-][N+](c1cc(C(Oc2cc(/C=N\NC(Cc3ccccc3)=O)ccc2)=O)ccc1)=O |
| InChI | InChI=1S/C22H17N3O5/c26-21(13-16-6-2-1-3-7-16)24-23-15-17-8-4-11-20(12-17)30-22(27)18-9-5-10-19(14-18)25(28)29/h1-12,14-15H,13H2,(H,24,26) |
| InChIK | BRFKMCKFLGEMBM-UHFFFAOYSA-N |
| TotalMolweight | 403.393 |
| Molweight | 403.393 |
| MonoisotopicMass | 403.116822 |
| CLogP | 3.7086 |
| CLogS | -5.616 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 311.93 |
| Relative PSA | 0.28683 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -1.0276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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