(E)-3-(2-bromo-4-nitroanilino)-1-naphthalen-1-ylprop-2-en-1-one
Formula:C19H13N2O3Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-bromo-4-nitroanilino)-1-naphthalen-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2-bromo-4-nitroanilino)-1-naphthalen-1-ylprop-2-en-1-one |
| MolecularFormula | C19H13N2O3Br |
| Smiles | [O-][N+](c(cc1)cc(Br)c1N/C=C/C(c1cccc2ccccc12)=O)=O |
| InChI | InChI=1S/C19H13BrN2O3/c20-17-12-14(22(24)25)8-9-18(17)21-11-10-19(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,21H |
| InChIK | PIAGCEFBNLBZLU-UHFFFAOYSA-N |
| TotalMolweight | 397.227 |
| Molweight | 397.227 |
| MonoisotopicMass | 396.010954 |
| CLogP | 3.4725 |
| CLogS | -6.686 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 265.63 |
| Relative PSA | 0.20675 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -6.3725 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| 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 | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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