4-nitro-N-[(Z)-[4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
Formula:C22H17N5O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-[4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-[4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide |
| MolecularFormula | C22H17N5O7 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cc1)ccc1OCC(Nc1cccc([N+]([O-])=O)c1)=O)=O)=O |
| InChI | InChI=1S/C22H17N5O7/c28-21(24-17-2-1-3-19(12-17)27(32)33)14-34-20-10-4-15(5-11-20)13-23-25-22(29)16-6-8-18(9-7-16)26(30)31/h1-13H,14H2,(H,24,28)(H,25,29) |
| InChIK | YQIIGGZMDZZHDX-UHFFFAOYSA-N |
| TotalMolweight | 463.405 |
| Molweight | 463.405 |
| MonoisotopicMass | 463.1128 |
| CLogP | 2.0808 |
| CLogS | -5.933 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 347.06 |
| Relative PSA | 0.37846 |
| PolarSurfaceArea | 171.43 |
| Druglikeness | -0.43976 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67647 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-nitro-N-[(Z)-[4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide | 2 - 4-nitro-N-[(Z)-[4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off