(4-bromophenyl) (Z)-3-(2-aminoethylsulfanyl)prop-2-enoate
Formula:C11H12NO2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-bromophenyl) (Z)-3-(2-aminoethylsulfanyl)prop-2-enoate is a drug-like molecule.
| MolName | (4-bromophenyl) (Z)-3-(2-aminoethylsulfanyl)prop-2-enoate |
| MolecularFormula | C11H12NO2BrS |
| Smiles | NCCS/C=C\C(Oc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C11H12BrNO2S/c12-9-1-3-10(4-2-9)15-11(14)5-7-16-8-6-13/h1-5,7H,6,8,13H2 |
| InChIK | BHMOGSUYCNCGTK-UHFFFAOYSA-N |
| TotalMolweight | 302.191 |
| Molweight | 302.191 |
| MonoisotopicMass | 300.97721 |
| CLogP | 1.8561 |
| CLogS | -3.142 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 199.67 |
| Relative PSA | 0.27946 |
| PolarSurfaceArea | 77.62 |
| Druglikeness | -4.4073 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.8125 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (4-bromophenyl) (Z)-3-(2-aminoethylsulfanyl)prop-2-enoate | 2 - (4-bromophenyl) (Z)-3-(2-aminoethylsulfanyl)prop-2-enoate
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