[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
Formula:C9H8N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea is a drug-like molecule.
| MolName | [(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea |
| MolecularFormula | C9H8N4O5 |
| Smiles | NC(N/N=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C9H8N4O5/c10-9(14)12-11-3-5-1-7-8(18-4-17-7)2-6(5)13(15)16/h1-3H,4H2,(H3,10,12,14) |
| InChIK | PAFJHYURNHPEJN-UHFFFAOYSA-N |
| TotalMolweight | 252.186 |
| Molweight | 252.186 |
| MonoisotopicMass | 252.049471 |
| CLogP | 0.3251 |
| CLogS | -3.985 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 179.68 |
| Relative PSA | 0.56601 |
| PolarSurfaceArea | 131.76 |
| Druglikeness | -1.0426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea | 2 - [(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
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