(E)-2-(4-chlorophenyl)sulfonyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Formula:C16H9N2O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(4-chlorophenyl)sulfonyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-chlorophenyl)sulfonyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile |
| MolecularFormula | C16H9N2O6ClS |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\c(cc1OCOc1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H9ClN2O6S/c17-11-1-3-12(4-2-11)26(22,23)13(8-18)5-10-6-15-16(25-9-24-15)7-14(10)19(20)21/h1-7H,9H2 |
| InChIK | CVWZSALHPLHKJU-UHFFFAOYSA-N |
| TotalMolweight | 392.774 |
| Molweight | 392.774 |
| MonoisotopicMass | 391.986985 |
| CLogP | 2.2053 |
| CLogS | -6.15 |
| H Acceptors | 8 |
| TotalSurfaceArea | 267.37 |
| Relative PSA | 0.34619 |
| PolarSurfaceArea | 130.59 |
| Druglikeness | -9.9939 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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