(4E)-4-[(2-nitrophenyl)hydrazinylidene]-4-thiophen-2-ylbutanoic acid
Formula:C14H13N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(2-nitrophenyl)hydrazinylidene]-4-thiophen-2-ylbutanoic acid is a drug-like molecule.
| MolName | (4E)-4-[(2-nitrophenyl)hydrazinylidene]-4-thiophen-2-ylbutanoic acid |
| MolecularFormula | C14H13N3O4S |
| Smiles | [O-][N+](c(cccc1)c1N/N=C(\CCC(O)=O)/c1cccs1)=O |
| InChI | InChI=1S/C14H13N3O4S/c18-14(19)8-7-11(13-6-3-9-22-13)16-15-10-4-1-2-5-12(10)17(20)21/h1-6,9,15H,7-8H2,(H,18,19) |
| InChIK | TZHMCCRLYFCKON-UHFFFAOYSA-N |
| TotalMolweight | 319.34 |
| Molweight | 319.34 |
| MonoisotopicMass | 319.062677 |
| CLogP | 3.3563 |
| CLogS | -3.994 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 238.68 |
| Relative PSA | 0.41851 |
| PolarSurfaceArea | 135.75 |
| Druglikeness | -2.7796 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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