(1R,2R)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
Formula:C21H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(1R,2R)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is a drug-like molecule.
| MolName | (1R,2R)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide |
| MolecularFormula | C21H17N3O4 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=N\NC([C@H](C2)[C@@H]2c2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C21H17N3O4/c25-21(18-12-17(18)14-6-2-1-3-7-14)23-22-13-15-10-11-20(28-15)16-8-4-5-9-19(16)24(26)27/h1-11,13,17-18H,12H2,(H,23,25)/t17-,18-/m1/s1 |
| InChIK | FTPOXDJGWYXGRB-QZTJIDSGSA-N |
| TotalMolweight | 375.383 |
| Molweight | 375.383 |
| MonoisotopicMass | 375.121907 |
| CLogP | 3.8376 |
| CLogS | -6.22 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 285.37 |
| Relative PSA | 0.28223 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | 2.4877 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide | 2 - (1R,2R)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
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