N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
Formula:C14H10N5O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide |
| MolecularFormula | C14H10N5O5F3 |
| Smiles | [O-][N+](c1c(/C=N\NC(Cn2nc(C(F)(F)F)cc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H10F3N5O5/c15-14(16,17)12-1-2-21(20-12)6-13(23)19-18-5-8-3-10-11(27-7-26-10)4-9(8)22(24)25/h1-5H,6-7H2,(H,19,23) |
| InChIK | UKDUJQXOQXMSAV-UHFFFAOYSA-N |
| TotalMolweight | 385.257 |
| Molweight | 385.257 |
| MonoisotopicMass | 385.063404 |
| CLogP | 0.8506 |
| CLogS | -3.928 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 262.1 |
| Relative PSA | 0.39783 |
| PolarSurfaceArea | 123.56 |
| Druglikeness | -10.651 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
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