N-[(Z)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
Formula:C22H14N4O4BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide |
| MolecularFormula | C22H14N4O4BrF |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c(cc(cc1)Br)c1OCc1cc([N+]([O-])=O)ccc1)=O |
| InChI | InChI=1S/C22H14BrFN4O4/c23-17-5-7-21(32-13-15-2-1-3-18(8-15)28(30)31)16(10-17)12-26-27-22(29)19-6-4-14(11-25)9-20(19)24/h1-10,12H,13H2,(H,27,29) |
| InChIK | CLRYVQRLYCLSDW-UHFFFAOYSA-N |
| TotalMolweight | 497.279 |
| Molweight | 497.279 |
| MonoisotopicMass | 496.018245 |
| CLogP | 4.2897 |
| CLogS | -7.443 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 340.87 |
| Relative PSA | 0.264 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -8.5257 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide | 2 - N-[(Z)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
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