3,11-bis[(E)-3-(2-chloro-5-nitrophenyl)-3-oxoprop-1-enyl]-3,11-diazatricyclo[5.3.1.12,6]dodeca-4,8-diene-10,12-dione
Formula:C28H18N4O8Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,11-bis[(E)-3-(2-chloro-5-nitrophenyl)-3-oxoprop-1-enyl]-3,11-diazatricyclo[5.3.1.12,6]dodeca-4,8-diene-10,12-dione is not a drug-like molecule.
| MolName | 3,11-bis[(E)-3-(2-chloro-5-nitrophenyl)-3-oxoprop-1-enyl]-3,11-diazatricyclo[5.3.1.12,6]dodeca-4,8-diene-10,12-dione |
| MolecularFormula | C28H18N4O8Cl2 |
| Smiles | [O-][N+](c(cc1)cc(C(/C=C/N(C(C(C=CN(C23)/C=C/C(c(cc(cc4)[N+]([O-])=O)c4Cl)=O)C2=O)C=C2)C3C2=O)=O)c1Cl)=O |
| InChI | InChI=1S/C28H18Cl2N4O8/c29-20-3-1-15(33(39)40)13-18(20)23(35)8-11-31-10-7-17-22-5-6-25(37)26(27(31)28(17)38)32(22)12-9-24(36)19-14-16(34(41)42)2-4-21(19)30/h1-14,17,22,26-27H |
| InChIK | LRTZVRVQPLMYPP-UHFFFAOYSA-N |
| TotalMolweight | 609.377 |
| Molweight | 609.377 |
| MonoisotopicMass | 608.05017 |
| CLogP | 1.0287 |
| CLogS | -7.294 |
| H Acceptors | 12 |
| TotalSurfaceArea | 418.3 |
| Relative PSA | 0.28711 |
| PolarSurfaceArea | 166.4 |
| Druglikeness | -2.3315 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| StereoCenters | 4 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3,11-bis[(E)-3-(2-chloro-5-nitrophenyl)-3-oxoprop-1-enyl]-3,11-diazatricyclo[5.3.1.12,6]dodeca-4,8-diene-10,12-dione | 2 - 3,11-bis[(E)-3-(2-chloro-5-nitrophenyl)-3-oxoprop-1-enyl]-3,11-diazatricyclo[5.3.1.12,6]dodeca-4,8-diene-10,12-dione
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