(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoic acid
Formula:C14H7N2O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoic acid |
| MolecularFormula | C14H7N2O5Cl |
| Smiles | N#C/C(/C(O)=O)=C\c1ccc(-c(ccc(Cl)c2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C14H7ClN2O5/c15-9-1-3-11(12(6-9)17(20)21)13-4-2-10(22-13)5-8(7-16)14(18)19/h1-6H,(H,18,19) |
| InChIK | JJZJZYFOCZWOEH-UHFFFAOYSA-N |
| TotalMolweight | 318.672 |
| Molweight | 318.672 |
| MonoisotopicMass | 318.00435 |
| CLogP | 1.9492 |
| CLogS | -4.927 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 232.32 |
| Relative PSA | 0.36256 |
| PolarSurfaceArea | 120.05 |
| Druglikeness | -7.5495 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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