[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyridine-2-carboxylate
Formula:C24H21N3O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyridine-2-carboxylate is a drug-like molecule.
| MolName | [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyridine-2-carboxylate |
| MolecularFormula | C24H21N3O5 |
| Smiles | O=C(COC(c1ncccc1)=O)N(C(C1CCC2)c3ccco3)N=C1/C2=C/c1ccco1 |
| InChI | InChI=1S/C24H21N3O5/c28-21(15-32-24(29)19-9-1-2-11-25-19)27-23(20-10-5-13-31-20)18-8-3-6-16(22(18)26-27)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,23H,3,6,8,15H2 |
| InChIK | IEHJWOSEZZJJRZ-UHFFFAOYSA-N |
| TotalMolweight | 431.447 |
| Molweight | 431.447 |
| MonoisotopicMass | 431.148122 |
| CLogP | 2.8449 |
| CLogS | -4.068 |
| H Acceptors | 8 |
| TotalSurfaceArea | 327.44 |
| Relative PSA | 0.27587 |
| PolarSurfaceArea | 98.14 |
| Druglikeness | 1.4392 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyridine-2-carboxylate | 2 - [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyridine-2-carboxylate
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