[(E)-(1-amino-2-chloroethylidene)amino] 5-nitrofuran-2-carboxylate
Formula:C7H6N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-(1-amino-2-chloroethylidene)amino] 5-nitrofuran-2-carboxylate is a drug-like molecule.
| MolName | [(E)-(1-amino-2-chloroethylidene)amino] 5-nitrofuran-2-carboxylate |
| MolecularFormula | C7H6N3O5Cl |
| Smiles | N/C(/CCl)=N/OC(c1ccc([N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C7H6ClN3O5/c8-3-5(9)10-16-7(12)4-1-2-6(15-4)11(13)14/h1-2H,3H2,(H2,9,10) |
| InChIK | ALIBWHLCRLFOGL-UHFFFAOYSA-N |
| TotalMolweight | 247.594 |
| Molweight | 247.594 |
| MonoisotopicMass | 246.999599 |
| CLogP | 0.4761 |
| CLogS | -3.434 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 175.04 |
| Relative PSA | 0.53902 |
| PolarSurfaceArea | 123.64 |
| Druglikeness | -4.9571 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-(1-amino-2-chloroethylidene)amino] 5-nitrofuran-2-carboxylate | 2 - [(E)-(1-amino-2-chloroethylidene)amino] 5-nitrofuran-2-carboxylate
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