[4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C25H18N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C25H18N4O5 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\NC(c(cccc3)c3-n3cccc3)=O)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C25H18N4O5/c30-24(22-8-1-2-9-23(22)28-14-3-4-15-28)27-26-17-18-10-12-21(13-11-18)34-25(31)19-6-5-7-20(16-19)29(32)33/h1-17H,(H,27,30) |
| InChIK | ZOEDVJUHSOOYPM-UHFFFAOYSA-N |
| TotalMolweight | 454.441 |
| Molweight | 454.441 |
| MonoisotopicMass | 454.127721 |
| CLogP | 3.8954 |
| CLogS | -7.964 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 347.13 |
| Relative PSA | 0.27753 |
| PolarSurfaceArea | 118.51 |
| Druglikeness | -0.33167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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