(4-bromophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C15H10NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-bromophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (4-bromophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C15H10NO4Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(Oc(cc2)ccc2Br)=O)cc1)=O |
| InChI | InChI=1S/C15H10BrNO4/c16-12-4-8-14(9-5-12)21-15(18)10-3-11-1-6-13(7-2-11)17(19)20/h1-10H |
| InChIK | JWGOYMXSQRNRNW-UHFFFAOYSA-N |
| TotalMolweight | 348.151 |
| Molweight | 348.151 |
| MonoisotopicMass | 346.97932 |
| CLogP | 3.2229 |
| CLogS | -4.75 |
| H Acceptors | 5 |
| TotalSurfaceArea | 229.57 |
| Relative PSA | 0.23287 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -10.107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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