(E)-2-cyano-3-[1-(2-nitronaphthalen-1-yl)pyrrol-2-yl]prop-2-enamide
Formula:C18H12N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-2-cyano-3-[1-(2-nitronaphthalen-1-yl)pyrrol-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-(2-nitronaphthalen-1-yl)pyrrol-2-yl]prop-2-enamide |
| MolecularFormula | C18H12N4O3 |
| Smiles | NC(/C(/C#N)=C/c1cccn1-c(c1ccccc1cc1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H12N4O3/c19-11-13(18(20)23)10-14-5-3-9-21(14)17-15-6-2-1-4-12(15)7-8-16(17)22(24)25/h1-10H,(H2,20,23) |
| InChIK | NYUXVNQZUXMLBG-UHFFFAOYSA-N |
| TotalMolweight | 332.318 |
| Molweight | 332.318 |
| MonoisotopicMass | 332.090941 |
| CLogP | 1.4398 |
| CLogS | -6.75 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 253.18 |
| Relative PSA | 0.31266 |
| PolarSurfaceArea | 117.63 |
| Druglikeness | -6.6959 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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