(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
Formula:C28H24N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is not a drug-like molecule.
| MolName | (7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole |
| MolecularFormula | C28H24N2O4 |
| Smiles | C1Oc(cc(C(C2CCC3)N(c4ccccc4)N=C2/C3=C/c(cc2)cc3c2OCO3)cc2)c2O1 |
| InChI | InChI=1S/C28H24N2O4/c1-2-6-21(7-3-1)30-28(20-10-12-24-26(15-20)34-17-32-24)22-8-4-5-19(27(22)29-30)13-18-9-11-23-25(14-18)33-16-31-23/h1-3,6-7,9-15,22,28H,4-5,8,16-17H2 |
| InChIK | KKHRZOQVNYEPPG-UHFFFAOYSA-N |
| TotalMolweight | 452.509 |
| Molweight | 452.509 |
| MonoisotopicMass | 452.173608 |
| CLogP | 6.5291 |
| CLogS | -6.757 |
| H Acceptors | 6 |
| TotalSurfaceArea | 330.56 |
| Relative PSA | 0.16657 |
| PolarSurfaceArea | 52.52 |
| Druglikeness | 0.038173 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole | 2 - (7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off