(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C16H8N2O4BrI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C16H8N2O4BrI |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cc(Br)cc(I)c1O |
| InChI | InChI=1S/C16H8BrIN2O4/c17-12-5-10(16(22)14(18)7-12)4-11(8-19)15(21)9-2-1-3-13(6-9)20(23)24/h1-7,22H |
| InChIK | KRSFKGVROKMDNX-UHFFFAOYSA-N |
| TotalMolweight | 499.054 |
| Molweight | 499.054 |
| MonoisotopicMass | 497.871217 |
| CLogP | 3.0508 |
| CLogS | -6.126 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 272.12 |
| Relative PSA | 0.25768 |
| PolarSurfaceArea | 106.91 |
| Druglikeness | -10.054 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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