3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoate
Formula:C13H9N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoate is a drug-like molecule.
| MolName | 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoate |
| MolecularFormula | C13H9N2O4 |
| Smiles | [O-]C(c1cccc(-n2c(/C=C/[N+]([O-])=O)ccc2)c1)=O |
| InChI | InChI=1S/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/p-1 |
| InChIK | CYNCWVWKWZDOOE-UHFFFAOYSA-M |
| TotalMolweight | 257.224 |
| Molweight | 257.224 |
| MonoisotopicMass | 257.056233 |
| CLogP | -1.5822 |
| CLogS | -4.976 |
| H Acceptors | 6 |
| TotalSurfaceArea | 197.67 |
| Relative PSA | 0.32686 |
| PolarSurfaceArea | 90.88 |
| Druglikeness | -3.7359 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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