N-morpholin-4-yl-5-nitro-1-benzothiophene-2-carboxamide
Formula:C13H13N3O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-morpholin-4-yl-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-morpholin-4-yl-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C13H13N3O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(NN1CCOCC1)=O)c2)=O |
| InChI | InChI=1S/C13H13N3O4S/c17-13(14-15-3-5-20-6-4-15)12-8-9-7-10(16(18)19)1-2-11(9)21-12/h1-2,7-8H,3-6H2,(H,14,17) |
| InChIK | IKNIIUAOVIRWNO-UHFFFAOYSA-N |
| TotalMolweight | 307.329 |
| Molweight | 307.329 |
| MonoisotopicMass | 307.062677 |
| CLogP | -0.0929 |
| CLogS | -3.229 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 218.52 |
| Relative PSA | 0.40651 |
| PolarSurfaceArea | 115.63 |
| Druglikeness | -1.157 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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