1-N,4-N-bis[(Z)-(3-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
Formula:C22H16N8O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
1-N,4-N-bis[(Z)-(3-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is not a drug-like molecule.
| MolName | 1-N,4-N-bis[(Z)-(3-nitrophenyl)methylideneamino]phthalazine-1,4-diamine |
| MolecularFormula | C22H16N8O4 |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(c2ccccc22)nnc2N/N=C\c2cccc([N+]([O-])=O)c2)c1)=O |
| InChI | InChI=1S/C22H16N8O4/c31-29(32)17-7-3-5-15(11-17)13-23-25-21-19-9-1-2-10-20(19)22(28-27-21)26-24-14-16-6-4-8-18(12-16)30(33)34/h1-14H,(H,25,27)(H,26,28) |
| InChIK | RLMWCAGFQVCHIH-UHFFFAOYSA-N |
| TotalMolweight | 456.421 |
| Molweight | 456.421 |
| MonoisotopicMass | 456.129452 |
| CLogP | 6.2464 |
| CLogS | -7.012 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 344.68 |
| Relative PSA | 0.37345 |
| PolarSurfaceArea | 166.2 |
| Druglikeness | -3.1321 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 17 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-N,4-N-bis[(Z)-(3-nitrophenyl)methylideneamino]phthalazine-1,4-diamine | 2 - 1-N,4-N-bis[(Z)-(3-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off