(E)-3-(4-hydroxy-3-iodo-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C16H8N3O6I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-hydroxy-3-iodo-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-hydroxy-3-iodo-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C16H8N3O6I |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(cc1[N+]([O-])=O)cc(I)c1O |
| InChI | InChI=1S/C16H8IN3O6/c17-13-5-9(6-14(16(13)22)20(25)26)4-11(8-18)15(21)10-2-1-3-12(7-10)19(23)24/h1-7,22H |
| InChIK | JIIOVMQBLBOSJI-UHFFFAOYSA-N |
| TotalMolweight | 465.155 |
| Molweight | 465.155 |
| MonoisotopicMass | 464.945785 |
| CLogP | 1.404 |
| CLogS | -5.752 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 277.16 |
| Relative PSA | 0.36275 |
| PolarSurfaceArea | 152.73 |
| Druglikeness | -8.2636 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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