2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
Formula:C22H17N5O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C22H17N5O8 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1ccc(/C=N\NC(CNc(cc2)cc3c2OCO3)=O)cc1)=O |
| InChI | InChI=1S/C22H17N5O8/c28-22(12-23-15-3-7-20-21(9-15)34-13-33-20)25-24-11-14-1-5-17(6-2-14)35-19-8-4-16(26(29)30)10-18(19)27(31)32/h1-11,23H,12-13H2,(H,25,28) |
| InChIK | IUELVXBHUGDVDV-UHFFFAOYSA-N |
| TotalMolweight | 479.404 |
| Molweight | 479.404 |
| MonoisotopicMass | 479.107715 |
| CLogP | 2.1573 |
| CLogS | -7.471 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 349.57 |
| Relative PSA | 0.39566 |
| PolarSurfaceArea | 172.82 |
| Druglikeness | -0.25836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide | 2 - 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
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