(E)-3-(4-bromophenyl)prop-2-enoyl isothiocyanate
Formula:C10H6NOBrS
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(E)-3-(4-bromophenyl)prop-2-enoyl isothiocyanate is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)prop-2-enoyl isothiocyanate |
| MolecularFormula | C10H6NOBrS |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)N=C=S |
| InChI | InChI=1S/C10H6BrNOS/c11-9-4-1-8(2-5-9)3-6-10(13)12-7-14/h1-6H |
| InChIK | BHUVZELFKQGWHE-UHFFFAOYSA-N |
| TotalMolweight | 268.134 |
| Molweight | 268.134 |
| MonoisotopicMass | 266.935345 |
| CLogP | 4.1478 |
| CLogS | -3.779 |
| H Acceptors | 2 |
| TotalSurfaceArea | 181.42 |
| Relative PSA | 0.28966 |
| PolarSurfaceArea | 61.52 |
| Druglikeness | -7.3401 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | isocyanate type |
| Shape Index | 0.78571 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(4-bromophenyl)prop-2-enoyl isothiocyanate | 2 - (E)-3-(4-bromophenyl)prop-2-enoyl isothiocyanate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off