2-[(Z)-[[(2S)-2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C24H17N6O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[(2S)-2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is not a drug-like molecule.
| MolName | 2-[(Z)-[[(2S)-2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C24H17N6O6 |
| Smiles | [O-]c(cc1)c(/C=N\NC([C@H](C(c2c3cccc2)=NNC3=O)NC(c2ccccc2)=O)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33)/p-1/t21-/m0/s1 |
| InChIK | HWFDYCQGIDMMKF-NRFANRHFSA-M |
| TotalMolweight | 485.435 |
| Molweight | 485.435 |
| MonoisotopicMass | 485.120959 |
| CLogP | 0.2878 |
| CLogS | -6.041 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 358.34 |
| Relative PSA | 0.39409 |
| PolarSurfaceArea | 180.9 |
| Druglikeness | 1.8375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(Z)-[[(2S)-2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[(2S)-2-benzamido-2-(4-oxo-3H-phthalazin-1-yl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
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