3-[(E)-2-(benzylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Formula:C17H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-(benzylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | 3-[(E)-2-(benzylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C17H14N2O4 |
| Smiles | [O-][N+](/C(/C(c1c2cccc1)OC2=O)=C/NCc1ccccc1)=O |
| InChI | InChI=1S/C17H14N2O4/c20-17-14-9-5-4-8-13(14)16(23-17)15(19(21)22)11-18-10-12-6-2-1-3-7-12/h1-9,11,16,18H,10H2/t16-/m1/s1 |
| InChIK | KXJOBJRRNMJBIW-MRXNPFEDSA-N |
| TotalMolweight | 310.308 |
| Molweight | 310.308 |
| MonoisotopicMass | 310.095358 |
| CLogP | 1.4294 |
| CLogS | -3.725 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 233.37 |
| Relative PSA | 0.27818 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -4.5932 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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