3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]chromen-4-one
Formula:C16H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]chromen-4-one is a drug-like molecule.
| MolName | 3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]chromen-4-one |
| MolecularFormula | C16H11N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\C1=COc(cccc2)c2C1=O)=O |
| InChI | InChI=1S/C16H11N3O4/c20-16-11(10-23-15-4-2-1-3-14(15)16)9-17-18-12-5-7-13(8-6-12)19(21)22/h1-10,18H |
| InChIK | WYRRLCAKWTYGOD-UHFFFAOYSA-N |
| TotalMolweight | 309.28 |
| Molweight | 309.28 |
| MonoisotopicMass | 309.074957 |
| CLogP | 3.0367 |
| CLogS | -4.159 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 231.87 |
| Relative PSA | 0.32962 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.2728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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1 - 3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]chromen-4-one | 2 - 3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]chromen-4-one
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