1-N,4-N-bis[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
Formula:C22H14N8O4Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
1-N,4-N-bis[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is not a drug-like molecule.
| MolName | 1-N,4-N-bis[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]phthalazine-1,4-diamine |
| MolecularFormula | C22H14N8O4Cl2 |
| Smiles | [O-][N+](c1cccc(Cl)c1/C=N\Nc(c1ccccc11)nnc1N/N=C\c(c([N+]([O-])=O)ccc1)c1Cl)=O |
| InChI | InChI=1S/C22H14Cl2N8O4/c23-17-7-3-9-19(31(33)34)15(17)11-25-27-21-13-5-1-2-6-14(13)22(30-29-21)28-26-12-16-18(24)8-4-10-20(16)32(35)36/h1-12H,(H,27,29)(H,28,30) |
| InChIK | NXNBZTZYLIWJIW-UHFFFAOYSA-N |
| TotalMolweight | 525.311 |
| Molweight | 525.311 |
| MonoisotopicMass | 524.051506 |
| CLogP | 7.4584 |
| CLogS | -8.484 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 375.52 |
| Relative PSA | 0.34278 |
| PolarSurfaceArea | 166.2 |
| Druglikeness | -3.1042 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 18 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-N,4-N-bis[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]phthalazine-1,4-diamine | 2 - 1-N,4-N-bis[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
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