benzyl (E)-3-(benzylamino)-2-nitroprop-2-enoate
Formula:C17H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (E)-3-(benzylamino)-2-nitroprop-2-enoate is a drug-like molecule.
| MolName | benzyl (E)-3-(benzylamino)-2-nitroprop-2-enoate |
| MolecularFormula | C17H16N2O4 |
| Smiles | [O-][N+](/C(/C(OCc1ccccc1)=O)=C/NCc1ccccc1)=O |
| InChI | InChI=1S/C17H16N2O4/c20-17(23-13-15-9-5-2-6-10-15)16(19(21)22)12-18-11-14-7-3-1-4-8-14/h1-10,12,18H,11,13H2 |
| InChIK | TWWXTJOZIRQFLV-UHFFFAOYSA-N |
| TotalMolweight | 312.324 |
| Molweight | 312.324 |
| MonoisotopicMass | 312.111008 |
| CLogP | 1.4282 |
| CLogS | -3.57 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.13 |
| Relative PSA | 0.26164 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -4.7184 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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