(1R,2R)-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
Formula:C21H16N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(1R,2R)-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is a drug-like molecule.
| MolName | (1R,2R)-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide |
| MolecularFormula | C21H16N3O4Cl |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=N\NC([C@H](C3)[C@@H]3c3ccccc3)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C21H16ClN3O4/c22-18-8-6-14(10-19(18)25(27)28)20-9-7-15(29-20)12-23-24-21(26)17-11-16(17)13-4-2-1-3-5-13/h1-10,12,16-17H,11H2,(H,24,26)/t16-,17-/m1/s1 |
| InChIK | IMTMCHDKHBZDEX-IAGOWNOFSA-N |
| TotalMolweight | 409.828 |
| Molweight | 409.828 |
| MonoisotopicMass | 409.082934 |
| CLogP | 4.4436 |
| CLogS | -6.956 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 300.79 |
| Relative PSA | 0.26776 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | 2.5242 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (1R,2R)-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide | 2 - (1R,2R)-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
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