(Z)-2-amino-3-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]but-2-enedinitrile
Formula:C17H10N5O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-amino-3-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (Z)-2-amino-3-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]but-2-enedinitrile |
| MolecularFormula | C17H10N5O2ClS |
| Smiles | N/C(/C#N)=C(/C#N)\N=C\c(cc(cc1)[N+]([O-])=O)c1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C17H10ClN5O2S/c18-12-1-4-14(5-2-12)26-17-6-3-13(23(24)25)7-11(17)10-22-16(9-20)15(21)8-19/h1-7,10H,21H2 |
| InChIK | GAZAHTMKPFGIRV-UHFFFAOYSA-N |
| TotalMolweight | 383.818 |
| Molweight | 383.818 |
| MonoisotopicMass | 383.024372 |
| CLogP | 1.0237 |
| CLogS | -6.331 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 289.22 |
| Relative PSA | 0.35202 |
| PolarSurfaceArea | 157.08 |
| Druglikeness | -10.1 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-2-amino-3-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]but-2-enedinitrile | 2 - (Z)-2-amino-3-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]but-2-enedinitrile
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