N-[(Z)-(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
Formula:C15H12N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline |
| MolecularFormula | C15H12N3O2ClS |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C1\c(cc(cc2)Cl)c2SCC1)=O |
| InChI | InChI=1S/C15H12ClN3O2S/c16-10-1-6-15-13(9-10)14(7-8-22-15)18-17-11-2-4-12(5-3-11)19(20)21/h1-6,9,17H,7-8H2 |
| InChIK | NRYWTZDTRZUYFI-UHFFFAOYSA-N |
| TotalMolweight | 333.798 |
| Molweight | 333.798 |
| MonoisotopicMass | 333.033874 |
| CLogP | 4.2307 |
| CLogS | -5.601 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.05 |
| Relative PSA | 0.29775 |
| PolarSurfaceArea | 95.51 |
| Druglikeness | -3.5831 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline | 2 - N-[(Z)-(6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]-4-nitroaniline
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