4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide
Formula:C16H15N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide is a drug-like molecule.
| MolName | 4-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxy-3-nitrobenzenecarboximidamide |
| MolecularFormula | C16H15N3O4S2 |
| Smiles | N/C(/c(cc1)cc([N+]([O-])=O)c1Oc1ccc(C2SCCS2)cc1)=N/O |
| InChI | InChI=1S/C16H15N3O4S2/c17-15(18-20)11-3-6-14(13(9-11)19(21)22)23-12-4-1-10(2-5-12)16-24-7-8-25-16/h1-6,9,16,20H,7-8H2,(H2,17,18) |
| InChIK | MZNCDCKMCIGMHT-UHFFFAOYSA-N |
| TotalMolweight | 377.444 |
| Molweight | 377.444 |
| MonoisotopicMass | 377.050397 |
| CLogP | 2.4659 |
| CLogS | -5.994 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 266.03 |
| Relative PSA | 0.43333 |
| PolarSurfaceArea | 164.26 |
| Druglikeness | -9.154 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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