4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
Formula:C19H15N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is a drug-like molecule.
| MolName | 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione |
| MolecularFormula | C19H15N3O6 |
| Smiles | [O-][N+](c1c(/C=N\N(C(C(C23)C4C=CC3C43CC3)=O)C2=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H15N3O6/c23-17-15-10-1-2-11(19(10)3-4-19)16(15)18(24)21(17)20-7-9-5-13-14(28-8-27-13)6-12(9)22(25)26/h1-2,5-7,10-11,15-16H,3-4,8H2 |
| InChIK | MRWFAVQHZKOANW-UHFFFAOYSA-N |
| TotalMolweight | 381.343 |
| Molweight | 381.343 |
| MonoisotopicMass | 381.096087 |
| CLogP | 1.2359 |
| CLogS | -4.862 |
| H Acceptors | 9 |
| TotalSurfaceArea | 248.18 |
| Relative PSA | 0.36893 |
| PolarSurfaceArea | 114.02 |
| Druglikeness | -0.14951 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione | 2 - 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
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