8-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-6-chloro-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile
Formula:C17H12N2O2BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-6-chloro-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile is a drug-like molecule.
| MolName | 8-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-6-chloro-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile |
| MolecularFormula | C17H12N2O2BrCl |
| Smiles | N#CC(CC1C(C=C2)=O)(C2N1/C=C/C(c(cc1)ccc1Br)=O)Cl |
| InChI | InChI=1S/C17H12BrClN2O2/c18-12-3-1-11(2-4-12)14(22)7-8-21-13-9-17(19,10-20)16(21)6-5-15(13)23/h1-8,13,16H,9H2 |
| InChIK | FBQTXYODDLQZGI-UHFFFAOYSA-N |
| TotalMolweight | 391.651 |
| Molweight | 391.651 |
| MonoisotopicMass | 389.977066 |
| CLogP | 2.3513 |
| CLogS | -4.63 |
| H Acceptors | 4 |
| TotalSurfaceArea | 249.99 |
| Relative PSA | 0.17277 |
| PolarSurfaceArea | 61.17 |
| Druglikeness | -2.7094 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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-bromophenyl)-3-oxoprop-1-enyl]-6-chloro-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile | 2 - 8-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-6-chloro-2-oxo-8-azabicyclo[3.2.1]oct-3-ene-6-carbonitrile
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