[(E)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
Formula:C16H13N2O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C16H13N2O2Br |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C16H13BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19) |
| InChIK | BJBNWVXOGJHRLV-UHFFFAOYSA-N |
| TotalMolweight | 345.195 |
| Molweight | 345.195 |
| MonoisotopicMass | 344.016039 |
| CLogP | 4.1265 |
| CLogS | -4.74 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.39 |
| Relative PSA | 0.20987 |
| PolarSurfaceArea | 64.68 |
| Druglikeness | -5.2996 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
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