(E)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
Formula:C14H7N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile |
| MolecularFormula | C14H7N3O3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1ccc([N+]([O-])=O)o1 |
| InChI | InChI=1S/C14H7N3O3S/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H |
| InChIK | JESQZERTWSMDEP-UHFFFAOYSA-N |
| TotalMolweight | 297.294 |
| Molweight | 297.294 |
| MonoisotopicMass | 297.020812 |
| CLogP | 1.9583 |
| CLogS | -4.56 |
| H Acceptors | 6 |
| TotalSurfaceArea | 222.1 |
| Relative PSA | 0.40261 |
| PolarSurfaceArea | 123.88 |
| Druglikeness | -6.0686 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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