1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone
Formula:C28H24N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone is not a drug-like molecule.
| MolName | 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone |
| MolecularFormula | C28H24N2O4 |
| Smiles | O=C(COc1cccc2ccccc12)N(C(C1CCC2)c3ccco3)N=C1/C2=C/c1ccco1 |
| InChI | InChI=1S/C28H24N2O4/c31-26(18-34-24-13-4-8-19-7-1-2-11-22(19)24)30-28(25-14-6-16-33-25)23-12-3-9-20(27(23)29-30)17-21-10-5-15-32-21/h1-2,4-8,10-11,13-17,23,28H,3,9,12,18H2 |
| InChIK | QMIUMANGLQMHOP-UHFFFAOYSA-N |
| TotalMolweight | 452.509 |
| Molweight | 452.509 |
| MonoisotopicMass | 452.173608 |
| CLogP | 5.0032 |
| CLogS | -6.322 |
| H Acceptors | 6 |
| TotalSurfaceArea | 345.53 |
| Relative PSA | 0.19194 |
| PolarSurfaceArea | 68.18 |
| Druglikeness | 0.43114 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 7 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone | 2 - 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone
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