6-bromo-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
Formula:C18H10NO5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-bromo-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 6-bromo-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H10NO5Br |
| Smiles | [O-][N+](c1cccc(/C=C/C(C2=Cc(cc(cc3)Br)c3OC2=O)=O)c1)=O |
| InChI | InChI=1S/C18H10BrNO5/c19-13-5-7-17-12(9-13)10-15(18(22)25-17)16(21)6-4-11-2-1-3-14(8-11)20(23)24/h1-10H |
| InChIK | DAXBKKRKMQZGHF-UHFFFAOYSA-N |
| TotalMolweight | 400.183 |
| Molweight | 400.183 |
| MonoisotopicMass | 398.974235 |
| CLogP | 2.9156 |
| CLogS | -5.25 |
| H Acceptors | 6 |
| TotalSurfaceArea | 258.53 |
| Relative PSA | 0.25722 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -8.039 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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