2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate
Formula:C16H11N2O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate is a drug-like molecule.
| MolName | 2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate |
| MolecularFormula | C16H11N2O5Cl |
| Smiles | N#C/C(/C(OCCCl)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C16H11ClN2O5/c17-7-8-23-16(20)12(10-18)9-14-5-6-15(24-14)11-1-3-13(4-2-11)19(21)22/h1-6,9H,7-8H2 |
| InChIK | WQVAMNSZUQBWIO-UHFFFAOYSA-N |
| TotalMolweight | 346.725 |
| Molweight | 346.725 |
| MonoisotopicMass | 346.03565 |
| CLogP | 2.4067 |
| CLogS | -5.02 |
| H Acceptors | 7 |
| TotalSurfaceArea | 263.49 |
| Relative PSA | 0.30791 |
| PolarSurfaceArea | 109.05 |
| Druglikeness | -8.0283 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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