2-[(Z)-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
Formula:C25H18N4O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate |
| MolecularFormula | C25H18N4O5Cl |
| Smiles | [O-]c(c(/C=N\NC(/C(/NC(c1ccccc1)=O)=C/C=C/c1ccccc1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C25H19ClN4O5/c26-20-14-19(23(31)22(15-20)30(34)35)16-27-29-25(33)21(13-7-10-17-8-3-1-4-9-17)28-24(32)18-11-5-2-6-12-18/h1-16,31H,(H,28,32)(H,29,33)/p-1 |
| InChIK | JCKFRUDMRXMJCQ-UHFFFAOYSA-M |
| TotalMolweight | 489.894 |
| Molweight | 489.894 |
| MonoisotopicMass | 489.096573 |
| CLogP | 3.2356 |
| CLogS | -6.678 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 373.79 |
| Relative PSA | 0.28147 |
| PolarSurfaceArea | 139.44 |
| Druglikeness | 1.4555 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate | 2 - 2-[(Z)-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
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