(E)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enenitrile
Formula:C15H11N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C15H11N3O2S |
| Smiles | N#C/C(/c1nc(C2CC2)cs1)=C\c(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H11N3O2S/c16-8-12(15-17-13(9-21-15)10-5-6-10)7-11-3-1-2-4-14(11)18(19)20/h1-4,7,9-10H,5-6H2 |
| InChIK | BYXAYZLZNZLKQM-UHFFFAOYSA-N |
| TotalMolweight | 297.337 |
| Molweight | 297.337 |
| MonoisotopicMass | 297.057197 |
| CLogP | 2.4059 |
| CLogS | -4.1 |
| H Acceptors | 5 |
| TotalSurfaceArea | 224.33 |
| Relative PSA | 0.33571 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | -6.1256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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