N-benzyl-5-nitro-1-benzothiophene-2-carboxamide
Formula:C16H12N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-benzyl-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H12N2O3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(NCc1ccccc1)=O)c2)=O |
| InChI | InChI=1S/C16H12N2O3S/c19-16(17-10-11-4-2-1-3-5-11)15-9-12-8-13(18(20)21)6-7-14(12)22-15/h1-9H,10H2,(H,17,19) |
| InChIK | CZAOVXBXYUIQKH-UHFFFAOYSA-N |
| TotalMolweight | 312.348 |
| Molweight | 312.348 |
| MonoisotopicMass | 312.056863 |
| CLogP | 2.5161 |
| CLogS | -4.753 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 230.2 |
| Relative PSA | 0.32702 |
| PolarSurfaceArea | 103.16 |
| Druglikeness | -1.9384 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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