N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
Formula:C14H10N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine |
| MolecularFormula | C14H10N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2c3cccc2)=NS3(=O)=O)cc1)=O |
| InChI | InChI=1S/C14H10N4O4S/c19-18(20)11-7-5-10(6-8-11)9-15-16-14-12-3-1-2-4-13(12)23(21,22)17-14/h1-9H,(H,16,17) |
| InChIK | PKDZQUMXYRFZLN-UHFFFAOYSA-N |
| TotalMolweight | 330.323 |
| Molweight | 330.323 |
| MonoisotopicMass | 330.042276 |
| CLogP | 1.3469 |
| CLogS | -4.187 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 230.96 |
| Relative PSA | 0.40475 |
| PolarSurfaceArea | 125.09 |
| Druglikeness | -7.1652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
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