2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
Formula:C12H10N5O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine is a drug-like molecule.
| MolName | 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine |
| MolecularFormula | C12H10N5O3Cl |
| Smiles | N/C(/N[N+]([O-])=O)=N\N=C/c1ccc(-c(cc2)ccc2Cl)o1 |
| InChI | InChI=1S/C12H10ClN5O3/c13-9-3-1-8(2-4-9)11-6-5-10(21-11)7-15-16-12(14)17-18(19)20/h1-7H,(H3,14,16,17) |
| InChIK | KICGLTLYWSESMB-UHFFFAOYSA-N |
| TotalMolweight | 307.696 |
| Molweight | 307.696 |
| MonoisotopicMass | 307.047217 |
| CLogP | 2.1836 |
| CLogS | -5.995 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 229.51 |
| Relative PSA | 0.41079 |
| PolarSurfaceArea | 121.73 |
| Druglikeness | 1.5911 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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