(1S,2S)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
Formula:C18H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1S,2S)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is a drug-like molecule.
| MolName | (1S,2S)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide |
| MolecularFormula | C18H15N3O5 |
| Smiles | [O-][N+](c1c(/C=N\NC([C@@H](C2)[C@H]2c2ccccc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C18H15N3O5/c22-18(14-7-13(14)11-4-2-1-3-5-11)20-19-9-12-6-16-17(26-10-25-16)8-15(12)21(23)24/h1-6,8-9,13-14H,7,10H2,(H,20,22)/t13-,14-/m0/s1 |
| InChIK | LZSWPWDGFAPBDI-KBPBESRZSA-N |
| TotalMolweight | 353.333 |
| Molweight | 353.333 |
| MonoisotopicMass | 353.101172 |
| CLogP | 3.0101 |
| CLogS | -5.471 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 256.18 |
| Relative PSA | 0.33738 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | 0.35641 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (1S,2S)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide | 2 - (1S,2S)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
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