N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
Formula:C25H17N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide |
| MolecularFormula | C25H17N5O4 |
| Smiles | N#Cc(cc(cc1)[N+]([O-])=O)c1Oc1ccc(/C=N\NC(c(cccc2)c2-n2cccc2)=O)cc1 |
| InChI | InChI=1S/C25H17N5O4/c26-16-19-15-20(30(32)33)9-12-24(19)34-21-10-7-18(8-11-21)17-27-28-25(31)22-5-1-2-6-23(22)29-13-3-4-14-29/h1-15,17H,(H,28,31) |
| InChIK | QFNNURLHGQGPEN-UHFFFAOYSA-N |
| TotalMolweight | 451.441 |
| Molweight | 451.441 |
| MonoisotopicMass | 451.128055 |
| CLogP | 3.6961 |
| CLogS | -9.564 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 351.09 |
| Relative PSA | 0.27588 |
| PolarSurfaceArea | 125.23 |
| Druglikeness | -4.4285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide | 2 - N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
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