(E)-2-cyano-N-cyclopentyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C19H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-cyclopentyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-cyclopentyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C19H17N3O4 |
| Smiles | N#C/C(/C(NC1CCCC1)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C19H17N3O4/c20-12-14(19(23)21-15-3-1-2-4-15)11-17-9-10-18(26-17)13-5-7-16(8-6-13)22(24)25/h5-11,15H,1-4H2,(H,21,23) |
| InChIK | NZRBQLQESIYPSL-UHFFFAOYSA-N |
| TotalMolweight | 351.361 |
| Molweight | 351.361 |
| MonoisotopicMass | 351.121907 |
| CLogP | 2.5106 |
| CLogS | -5.487 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 276.05 |
| Relative PSA | 0.29918 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -7.6181 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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