N-[(Z)-2,1,3-benzoxadiazol-5-ylmethylideneamino]-3-nitrobenzamide
Formula:C14H9N5O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,1,3-benzoxadiazol-5-ylmethylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-2,1,3-benzoxadiazol-5-ylmethylideneamino]-3-nitrobenzamide |
| MolecularFormula | C14H9N5O4 |
| Smiles | [O-][N+](c1cc(C(N/N=C\c2cc3nonc3cc2)=O)ccc1)=O |
| InChI | InChI=1S/C14H9N5O4/c20-14(10-2-1-3-11(7-10)19(21)22)16-15-8-9-4-5-12-13(6-9)18-23-17-12/h1-8H,(H,16,20) |
| InChIK | YSDPNAOEIGDYPX-UHFFFAOYSA-N |
| TotalMolweight | 311.256 |
| Molweight | 311.256 |
| MonoisotopicMass | 311.065455 |
| CLogP | 2.2307 |
| CLogS | -3.82 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 232.47 |
| Relative PSA | 0.44083 |
| PolarSurfaceArea | 126.2 |
| Druglikeness | 0.60544 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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