(4E)-4-[(2-bromo-5-nitrophenyl)hydrazinylidene]-5-methylidene-2-phenylpyrazolidin-3-one
Formula:C16H12N5O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(2-bromo-5-nitrophenyl)hydrazinylidene]-5-methylidene-2-phenylpyrazolidin-3-one is a drug-like molecule.
| MolName | (4E)-4-[(2-bromo-5-nitrophenyl)hydrazinylidene]-5-methylidene-2-phenylpyrazolidin-3-one |
| MolecularFormula | C16H12N5O3Br |
| Smiles | C=C(/C(/C1=O)=N\Nc(cc(cc2)[N+]([O-])=O)c2Br)NN1c1ccccc1 |
| InChI | InChI=1S/C16H12BrN5O3/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-14-9-12(22(24)25)7-8-13(14)17/h2-9,18,20H,1H2 |
| InChIK | USGHCOHPVFOFBP-UHFFFAOYSA-N |
| TotalMolweight | 402.207 |
| Molweight | 402.207 |
| MonoisotopicMass | 401.012351 |
| CLogP | 2.9857 |
| CLogS | -4.316 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 258.51 |
| Relative PSA | 0.31504 |
| PolarSurfaceArea | 102.55 |
| Druglikeness | -5.3195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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