(E)-2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide
Formula:C16H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide |
| MolecularFormula | C16H12N4O5 |
| Smiles | NC(/C(/C#N)=C/c1cccn1Cc(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C16H12N4O5/c17-7-10(16(18)21)4-12-2-1-3-19(12)8-11-5-14-15(25-9-24-14)6-13(11)20(22)23/h1-6H,8-9H2,(H2,18,21) |
| InChIK | WSCNYZSNSWAVQK-UHFFFAOYSA-N |
| TotalMolweight | 340.294 |
| Molweight | 340.294 |
| MonoisotopicMass | 340.080771 |
| CLogP | 0.3847 |
| CLogS | -3.019 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 252.6 |
| Relative PSA | 0.39256 |
| PolarSurfaceArea | 136.09 |
| Druglikeness | -5.7363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide | 2 - (E)-2-cyano-3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrol-2-yl]prop-2-enamide
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