2-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
Formula:C12H9N6O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine is not a drug-like molecule.
| MolName | 2-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine |
| MolecularFormula | C12H9N6O5Cl |
| Smiles | N/C(/N[N+]([O-])=O)=N/N=C/c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1 |
| InChI | InChI=1S/C12H9ClN6O5/c13-9-3-1-7(5-10(9)18(20)21)11-4-2-8(24-11)6-15-16-12(14)17-19(22)23/h1-6H,(H3,14,16,17) |
| InChIK | MQTAMCIMQZJDTP-UHFFFAOYSA-N |
| TotalMolweight | 352.693 |
| Molweight | 352.693 |
| MonoisotopicMass | 352.032296 |
| CLogP | 1.262 |
| CLogS | -6.455 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 253.18 |
| Relative PSA | 0.49253 |
| PolarSurfaceArea | 167.55 |
| Druglikeness | -0.80795 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine | 2 - 2-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
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