N-[(Z)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline
Formula:C25H17N3O7
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | N-[(Z)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline |
| MolecularFormula | C25H17N3O7 |
| Smiles | [O-][N+](c1c(/C=N\Nc2ccccc2)oc(-c(cc2)cc3c2OCO3)c1-c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C25H17N3O7/c29-28(30)24-22(12-26-27-17-4-2-1-3-5-17)35-25(16-7-9-19-21(11-16)34-14-32-19)23(24)15-6-8-18-20(10-15)33-13-31-18/h1-12,27H,13-14H2 |
| InChIK | KGUAPQNIHXQLAW-UHFFFAOYSA-N |
| TotalMolweight | 471.424 |
| Molweight | 471.424 |
| MonoisotopicMass | 471.106652 |
| CLogP | 6.7402 |
| CLogS | -8.577 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 342.64 |
| Relative PSA | 0.31374 |
| PolarSurfaceArea | 120.27 |
| Druglikeness | -2.9879 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline | 2 - N-[(Z)-[4,5-bis(1,3-benzodioxol-5-yl)-3-nitrofuran-2-yl]methylideneamino]aniline
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