[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
Formula:C27H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone is a drug-like molecule.
| MolName | [(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone |
| MolecularFormula | C27H22N4O5 |
| Smiles | [O-][N+](c1ccc(C(C2CCC3)N(C(c4ccccc4)=O)N=C2/C3=C/c(cc2)ccc2[N+]([O-])=O)cc1)=O |
| InChI | InChI=1S/C27H22N4O5/c32-27(20-5-2-1-3-6-20)29-26(19-11-15-23(16-12-19)31(35)36)24-8-4-7-21(25(24)28-29)17-18-9-13-22(14-10-18)30(33)34/h1-3,5-6,9-17,24,26H,4,7-8H2 |
| InChIK | XBOBHRFVHCOBMV-UHFFFAOYSA-N |
| TotalMolweight | 482.495 |
| Molweight | 482.495 |
| MonoisotopicMass | 482.159021 |
| CLogP | 4.0133 |
| CLogS | -6.492 |
| H Acceptors | 9 |
| TotalSurfaceArea | 355.13 |
| Relative PSA | 0.25044 |
| PolarSurfaceArea | 124.31 |
| Druglikeness | -4.3688 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone | 2 - [(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
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