2,4-dinitro-N-[(Z)-[phenyl(thiophen-2-yl)methylidene]amino]aniline
Formula:C17H12N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-[phenyl(thiophen-2-yl)methylidene]amino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-[phenyl(thiophen-2-yl)methylidene]amino]aniline |
| MolecularFormula | C17H12N4O4S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\c1cccs1)/c1ccccc1)=O |
| InChI | InChI=1S/C17H12N4O4S/c22-20(23)13-8-9-14(15(11-13)21(24)25)18-19-17(16-7-4-10-26-16)12-5-2-1-3-6-12/h1-11,18H |
| InChIK | MBSZXUYPWLESKZ-UHFFFAOYSA-N |
| TotalMolweight | 368.372 |
| Molweight | 368.372 |
| MonoisotopicMass | 368.057926 |
| CLogP | 4.061 |
| CLogS | -5.855 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 270.49 |
| Relative PSA | 0.38512 |
| PolarSurfaceArea | 144.27 |
| Druglikeness | -1.8575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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