8-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile
Formula:C17H13N2O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile is a drug-like molecule.
| MolName | 8-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile |
| MolecularFormula | C17H13N2O2Cl |
| Smiles | N#CC(CC1C(C=C2)=O)C2N1/C=C/C(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C17H13ClN2O2/c18-13-3-1-11(2-4-13)16(21)7-8-20-14-5-6-17(22)15(20)9-12(14)10-19/h1-8,12,14-15H,9H2 |
| InChIK | MWHIYTWBVJDONZ-UHFFFAOYSA-N |
| TotalMolweight | 312.755 |
| Molweight | 312.755 |
| MonoisotopicMass | 312.066555 |
| CLogP | 1.6586 |
| CLogS | -4.183 |
| H Acceptors | 4 |
| TotalSurfaceArea | 233.45 |
| Relative PSA | 0.18501 |
| PolarSurfaceArea | 61.17 |
| Druglikeness | -0.87292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 8-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile | 2 - 8-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile
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