N-[(Z)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
Formula:C22H13N4O4BrClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide |
| MolecularFormula | C22H13N4O4BrClF |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c(cc1Cl)cc(Br)c1OCc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C22H13BrClFN4O4/c23-18-7-15(11-27-28-22(30)17-6-3-14(10-26)9-20(17)25)8-19(24)21(18)33-12-13-1-4-16(5-2-13)29(31)32/h1-9,11H,12H2,(H,28,30) |
| InChIK | QXNFKTSPKBYNHW-UHFFFAOYSA-N |
| TotalMolweight | 531.724 |
| Molweight | 531.724 |
| MonoisotopicMass | 529.979272 |
| CLogP | 4.8957 |
| CLogS | -8.179 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 356.29 |
| Relative PSA | 0.25258 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -8.4822 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide | 2 - N-[(Z)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
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