(6-bromonaphthalen-2-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C19H12NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6-bromonaphthalen-2-yl) (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (6-bromonaphthalen-2-yl) (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C19H12NO4Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(Oc2ccc(cc(cc3)Br)c3c2)=O)cc1)=O |
| InChI | InChI=1S/C19H12BrNO4/c20-16-6-4-15-12-18(9-5-14(15)11-16)25-19(22)10-3-13-1-7-17(8-2-13)21(23)24/h1-12H |
| InChIK | HDIIOHXLSLUEHR-UHFFFAOYSA-N |
| TotalMolweight | 398.211 |
| Molweight | 398.211 |
| MonoisotopicMass | 396.99497 |
| CLogP | 4.4173 |
| CLogS | -6.356 |
| H Acceptors | 5 |
| TotalSurfaceArea | 264.17 |
| Relative PSA | 0.20237 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -10.107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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