benzyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
Formula:C21H16N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | benzyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C21H16N2O6 |
| Smiles | [O-][N+](c1cc(/C=C(\C(OCc2ccccc2)=O)/NC(c2ccco2)=O)ccc1)=O |
| InChI | InChI=1S/C21H16N2O6/c24-20(19-10-5-11-28-19)22-18(13-16-8-4-9-17(12-16)23(26)27)21(25)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24) |
| InChIK | GTKHFOHAZVSNOX-UHFFFAOYSA-N |
| TotalMolweight | 392.366 |
| Molweight | 392.366 |
| MonoisotopicMass | 392.100838 |
| CLogP | 2.8745 |
| CLogS | -4.967 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.57 |
| Relative PSA | 0.3053 |
| PolarSurfaceArea | 114.36 |
| Druglikeness | -2.5649 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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