N-[(Z)-(1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-ylidene)amino]aniline
Formula:C12H12N4O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-ylidene)amino]aniline is a drug-like molecule.
| MolName | N-[(Z)-(1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-ylidene)amino]aniline |
| MolecularFormula | C12H12N4O2 |
| Smiles | [O-][n+]1c(CCC/C2=N/Nc3ccccc3)c2no1 |
| InChI | InChI=1S/C12H12N4O2/c17-16-11-8-4-7-10(12(11)15-18-16)14-13-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2 |
| InChIK | BLJJSBGXNVNEDN-UHFFFAOYSA-N |
| TotalMolweight | 244.253 |
| Molweight | 244.253 |
| MonoisotopicMass | 244.096026 |
| CLogP | 4.1099 |
| CLogS | -3.716 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 185.73 |
| Relative PSA | 0.33549 |
| PolarSurfaceArea | 75.88 |
| Druglikeness | -1.8325 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-ylidene)amino]aniline | 2 - N-[(Z)-(1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-ylidene)amino]aniline
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