[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C21H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C21H16N4O5 |
| Smiles | Nc(cc1)ccc1C(N/N=C/c1cccc(OC(c(cc2)ccc2[N+]([O-])=O)=O)c1)=O |
| InChI | InChI=1S/C21H16N4O5/c22-17-8-4-15(5-9-17)20(26)24-23-13-14-2-1-3-19(12-14)30-21(27)16-6-10-18(11-7-16)25(28)29/h1-13H,22H2,(H,24,26) |
| InChIK | LTDRKSIIRRNLOL-UHFFFAOYSA-N |
| TotalMolweight | 404.381 |
| Molweight | 404.381 |
| MonoisotopicMass | 404.112071 |
| CLogP | 3.0332 |
| CLogS | -5.727 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 306.69 |
| Relative PSA | 0.34152 |
| PolarSurfaceArea | 139.6 |
| Druglikeness | -1.1021 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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