4-[(Z)-[(1S,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile
Formula:C19H14N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[(1S,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-[(1S,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile |
| MolecularFormula | C19H14N4O4 |
| Smiles | N#Cc1cc([N+]([O-])=O)c(/C=N\N(C([C@H]([C@H]23)[C@@H]4C=C[C@H]3C43CC3)=O)C2=O)cc1 |
| InChI | InChI=1S/C19H14N4O4/c20-8-10-1-2-11(14(7-10)23(26)27)9-21-22-17(24)15-12-3-4-13(16(15)18(22)25)19(12)5-6-19/h1-4,7,9,12-13,15-16H,5-6H2/t12-,13-,15-,16+/m1/s1 |
| InChIK | GLDDWSQVBNYEPI-XOUADPBQSA-N |
| TotalMolweight | 362.344 |
| Molweight | 362.344 |
| MonoisotopicMass | 362.101506 |
| CLogP | 0.9601 |
| CLogS | -4.924 |
| H Acceptors | 8 |
| TotalSurfaceArea | 249.63 |
| Relative PSA | 0.34098 |
| PolarSurfaceArea | 119.35 |
| Druglikeness | -4.3318 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 4-[(Z)-[(1S,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile | 2 - 4-[(Z)-[(1S,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile
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