N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
Formula:C14H9N4O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide |
| MolecularFormula | C14H9N4O4Br |
| Smiles | N#CCC(N/N=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Br)o1)=O |
| InChI | InChI=1S/C14H9BrN4O4/c15-12-7-9(19(21)22)1-3-11(12)13-4-2-10(23-13)8-17-18-14(20)5-6-16/h1-4,7-8H,5H2,(H,18,20) |
| InChIK | BIZQMSXDLCXZAX-UHFFFAOYSA-N |
| TotalMolweight | 377.153 |
| Molweight | 377.153 |
| MonoisotopicMass | 375.980717 |
| CLogP | 2.2003 |
| CLogS | -5.723 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 254.45 |
| Relative PSA | 0.36982 |
| PolarSurfaceArea | 124.21 |
| Druglikeness | -7.6374 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide | 2 - N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
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