2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C20H16N4O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H16N4O6 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=N\NC(CNc(cc2)cc3c2OCO3)=O)o1)=O |
| InChI | InChI=1S/C20H16N4O6/c25-20(11-21-13-5-7-18-19(9-13)29-12-28-18)23-22-10-14-6-8-17(30-14)15-3-1-2-4-16(15)24(26)27/h1-10,21H,11-12H2,(H,23,25) |
| InChIK | FJHPALDQLRVEFC-UHFFFAOYSA-N |
| TotalMolweight | 408.369 |
| Molweight | 408.369 |
| MonoisotopicMass | 408.106986 |
| CLogP | 2.6222 |
| CLogS | -6.174 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 305.59 |
| Relative PSA | 0.3665 |
| PolarSurfaceArea | 130.91 |
| Druglikeness | 1.917 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide | 2 - 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
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