N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dinitroaniline
Formula:C14H10N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C14H10N4O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C/c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C14H10N4O6/c19-17(20)10-2-3-11(12(6-10)18(21)22)16-15-7-9-1-4-13-14(5-9)24-8-23-13/h1-7,16H,8H2 |
| InChIK | OROQBSPWFFCPSU-UHFFFAOYSA-N |
| TotalMolweight | 330.255 |
| Molweight | 330.255 |
| MonoisotopicMass | 330.060036 |
| CLogP | 3.1091 |
| CLogS | -4.78 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 236.84 |
| Relative PSA | 0.43831 |
| PolarSurfaceArea | 134.49 |
| Druglikeness | -3.3425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dinitroaniline | 2 - N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dinitroaniline
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