(E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
Formula:C9H7N2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile |
| MolecularFormula | C9H7N2Br |
| Smiles | N/C(/c(cc1)ccc1Br)=C/C#N |
| InChI | InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2 |
| InChIK | AHDJAZMPXGPTEA-UHFFFAOYSA-N |
| TotalMolweight | 223.073 |
| Molweight | 223.073 |
| MonoisotopicMass | 221.979259 |
| CLogP | 1.6181 |
| CLogS | -3.115 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 146.83 |
| Relative PSA | 0.19635 |
| PolarSurfaceArea | 49.81 |
| Druglikeness | -7.0175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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