6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
Formula:C18H10N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H10N2O7 |
| Smiles | [O-][N+](c1cccc(/C=C/C(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)=O)c1)=O |
| InChI | InChI=1S/C18H10N2O7/c21-16(6-4-11-2-1-3-13(8-11)19(23)24)15-10-12-9-14(20(25)26)5-7-17(12)27-18(15)22/h1-10H |
| InChIK | HCPPFFHQSACVBP-UHFFFAOYSA-N |
| TotalMolweight | 366.284 |
| Molweight | 366.284 |
| MonoisotopicMass | 366.048803 |
| CLogP | 1.2688 |
| CLogS | -4.876 |
| H Acceptors | 9 |
| TotalSurfaceArea | 263.57 |
| Relative PSA | 0.36772 |
| PolarSurfaceArea | 135.01 |
| Druglikeness | -6.249 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one | 2 - 6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off