2-(naphthalen-1-ylamino)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C21H18N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(naphthalen-1-ylamino)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(naphthalen-1-ylamino)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C21H18N4O3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CNc2cccc3ccccc23)=O)cccc1)=O |
| InChI | InChI=1S/C21H18N4O3/c26-21(15-22-19-12-5-9-16-7-1-3-11-18(16)19)24-23-14-6-10-17-8-2-4-13-20(17)25(27)28/h1-14,22H,15H2,(H,24,26) |
| InChIK | FDTPLDNTXMLKSY-UHFFFAOYSA-N |
| TotalMolweight | 374.399 |
| Molweight | 374.399 |
| MonoisotopicMass | 374.137891 |
| CLogP | 2.7846 |
| CLogS | -5.901 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 296.98 |
| Relative PSA | 0.26227 |
| PolarSurfaceArea | 99.31 |
| Druglikeness | -0.073367 |
| 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 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(naphthalen-1-ylamino)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-(naphthalen-1-ylamino)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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