4-nitro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]aniline
Formula:C16H13N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]aniline is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]aniline |
| MolecularFormula | C16H13N5O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cn(-c2ccccc2)nc1)=O |
| InChI | InChI=1S/C16H13N5O2/c22-21(23)16-8-6-14(7-9-16)19-17-10-13-11-18-20(12-13)15-4-2-1-3-5-15/h1-12,19H |
| InChIK | MUZFXFJMRWEOIE-UHFFFAOYSA-N |
| TotalMolweight | 307.312 |
| Molweight | 307.312 |
| MonoisotopicMass | 307.106925 |
| CLogP | 3.0881 |
| CLogS | -3.344 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 240.63 |
| Relative PSA | 0.29601 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -1.5189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]aniline | 2 - 4-nitro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]aniline
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