[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate
Formula:C15H13N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate |
| MolecularFormula | C15H13N3O4S |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(CSc1ccccc1)=O |
| InChI | InChI=1S/C15H13N3O4S/c16-15(11-6-8-12(9-7-11)18(20)21)17-22-14(19)10-23-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17) |
| InChIK | FXSDYUXIDOAUCM-UHFFFAOYSA-N |
| TotalMolweight | 331.351 |
| Molweight | 331.351 |
| MonoisotopicMass | 331.062677 |
| CLogP | 2.3633 |
| CLogS | -4.538 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 247.18 |
| Relative PSA | 0.39538 |
| PolarSurfaceArea | 135.8 |
| Druglikeness | -7.052 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate
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