N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
Formula:C25H19N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C25H19N5O5 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)=O)=O |
| InChI | InChI=1S/C25H19N5O5/c31-25(17-6-9-21(10-7-17)30(32)33)27-26-15-19-16-29(20-4-2-1-3-5-20)28-24(19)18-8-11-22-23(14-18)35-13-12-34-22/h1-11,14-16H,12-13H2,(H,27,31) |
| InChIK | VETBGOJJIHHPNB-UHFFFAOYSA-N |
| TotalMolweight | 469.456 |
| Molweight | 469.456 |
| MonoisotopicMass | 469.13862 |
| CLogP | 3.1778 |
| CLogS | -5.876 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 352.16 |
| Relative PSA | 0.29609 |
| PolarSurfaceArea | 123.56 |
| Druglikeness | -6.4193 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
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