N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-4-nitroaniline
Formula:C17H12N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C17H12N3O3ClS |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(o1)ccc1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C17H12ClN3O3S/c18-12-1-8-16(9-2-12)25-17-10-7-15(24-17)11-19-20-13-3-5-14(6-4-13)21(22)23/h1-11,20H |
| InChIK | IJZAPZCTDOJBKO-UHFFFAOYSA-N |
| TotalMolweight | 373.819 |
| Molweight | 373.819 |
| MonoisotopicMass | 373.028789 |
| CLogP | 5.6325 |
| CLogS | -5.576 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 275.27 |
| Relative PSA | 0.30875 |
| PolarSurfaceArea | 108.65 |
| Druglikeness | -0.46131 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-4-nitroaniline
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