[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
Formula:C16H13N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C16H13N3O2S |
| Smiles | N/C(/c1cc(-n2cccc2)ccc1)=N/OC(c1cccs1)=O |
| InChI | InChI=1S/C16H13N3O2S/c17-15(18-21-16(20)14-7-4-10-22-14)12-5-3-6-13(11-12)19-8-1-2-9-19/h1-11H,(H2,17,18) |
| InChIK | XWYIEBKNKXWXCE-UHFFFAOYSA-N |
| TotalMolweight | 311.364 |
| Molweight | 311.364 |
| MonoisotopicMass | 311.072847 |
| CLogP | 3.1236 |
| CLogS | -5.859 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 237.16 |
| Relative PSA | 0.32489 |
| PolarSurfaceArea | 97.85 |
| Druglikeness | 0.69137 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate | 2 - [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off