4-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C24H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | 4-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C24H18N2O5 |
| Smiles | [O-][N+](c1cc(/C=C/C(c(cc2)ccc2N(C(C2C3C4C=CC2C4)=O)C3=O)=O)ccc1)=O |
| InChI | InChI=1S/C24H18N2O5/c27-20(11-4-14-2-1-3-19(12-14)26(30)31)15-7-9-18(10-8-15)25-23(28)21-16-5-6-17(13-16)22(21)24(25)29/h1-12,16-17,21-22H,13H2 |
| InChIK | XHPVOVSMENZZPI-UHFFFAOYSA-N |
| TotalMolweight | 414.416 |
| Molweight | 414.416 |
| MonoisotopicMass | 414.121573 |
| CLogP | 2.2982 |
| CLogS | -5.84 |
| H Acceptors | 7 |
| TotalSurfaceArea | 296.5 |
| Relative PSA | 0.24651 |
| PolarSurfaceArea | 100.27 |
| Druglikeness | -1.6164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 4-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - 4-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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