[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C16H10N3O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C16H10N3O4ClS |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c(sc1c2cccc1)c2Cl)=O |
| InChI | InChI=1S/C16H10ClN3O4S/c17-13-11-6-1-2-7-12(11)25-14(13)16(21)24-19-15(18)9-4-3-5-10(8-9)20(22)23/h1-8H,(H2,18,19) |
| InChIK | YJYILZAJZQHRMW-UHFFFAOYSA-N |
| TotalMolweight | 375.791 |
| Molweight | 375.791 |
| MonoisotopicMass | 375.008054 |
| CLogP | 3.6777 |
| CLogS | -6.081 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 261.89 |
| Relative PSA | 0.38413 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -5.8142 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 3-halo-enone |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
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