6-chloro-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
Formula:C18H10NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-chloro-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 6-chloro-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H10NO5Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C(C2=Cc(cc(cc3)Cl)c3OC2=O)=O)cc1)=O |
| InChI | InChI=1S/C18H10ClNO5/c19-13-4-8-17-12(9-13)10-15(18(22)25-17)16(21)7-3-11-1-5-14(6-2-11)20(23)24/h1-10H |
| InChIK | USEALLCEMCVLRJ-UHFFFAOYSA-N |
| TotalMolweight | 355.732 |
| Molweight | 355.732 |
| MonoisotopicMass | 355.024751 |
| CLogP | 2.7964 |
| CLogS | -5.152 |
| H Acceptors | 6 |
| TotalSurfaceArea | 255.32 |
| Relative PSA | 0.26046 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -6.1579 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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