(E)-2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H19N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H19N3O4 |
| Smiles | N#C/C(/C(N1CCCCCC1)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H19N3O4/c21-14-16(20(24)22-11-3-1-2-4-12-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(25)26/h5-10,13H,1-4,11-12H2 |
| InChIK | SUWSMWXHBUSPSS-UHFFFAOYSA-N |
| TotalMolweight | 365.388 |
| Molweight | 365.388 |
| MonoisotopicMass | 365.137557 |
| CLogP | 3.0384 |
| CLogS | -5.047 |
| H Acceptors | 7 |
| TotalSurfaceArea | 289.91 |
| Relative PSA | 0.2576 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | -8.4974 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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