1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitro-2-phenylguanidine
Formula:C15H13N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitro-2-phenylguanidine is a drug-like molecule.
| MolName | 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitro-2-phenylguanidine |
| MolecularFormula | C15H13N5O4 |
| Smiles | [O-][N+](N/C(/N/N=C/c(cc1)cc2c1OCO2)=N\c1ccccc1)=O |
| InChI | InChI=1S/C15H13N5O4/c21-20(22)19-15(17-12-4-2-1-3-5-12)18-16-9-11-6-7-13-14(8-11)24-10-23-13/h1-9H,10H2,(H2,17,18,19) |
| InChIK | CMNZJGIBDDZJJH-UHFFFAOYSA-N |
| TotalMolweight | 327.299 |
| Molweight | 327.299 |
| MonoisotopicMass | 327.096755 |
| CLogP | 2.23 |
| CLogS | -5.552 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 247.6 |
| Relative PSA | 0.38918 |
| PolarSurfaceArea | 113.06 |
| Druglikeness | -0.07541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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