N-[(Z)-anthracen-9-ylmethylideneamino]-4-chloro-3-nitrobenzamide
Formula:C22H14N3O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-anthracen-9-ylmethylideneamino]-4-chloro-3-nitrobenzamide is not a drug-like molecule.
| MolName | N-[(Z)-anthracen-9-ylmethylideneamino]-4-chloro-3-nitrobenzamide |
| MolecularFormula | C22H14N3O3Cl |
| Smiles | [O-][N+](c(cc(cc1)C(N/N=C\c2c(cccc3)c3cc3ccccc23)=O)c1Cl)=O |
| InChI | InChI=1S/C22H14ClN3O3/c23-20-10-9-16(12-21(20)26(28)29)22(27)25-24-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13H,(H,25,27) |
| InChIK | PTZAQXBQFWMBGN-UHFFFAOYSA-N |
| TotalMolweight | 403.824 |
| Molweight | 403.824 |
| MonoisotopicMass | 403.072369 |
| CLogP | 5.2748 |
| CLogS | -8.129 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 295.28 |
| Relative PSA | 0.22497 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -0.73119 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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