N-[(E)-[cyclobutyl(phenyl)methylidene]amino]-2,4-dinitroaniline
Formula:C17H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[cyclobutyl(phenyl)methylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-[cyclobutyl(phenyl)methylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C17H16N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\C1CCC1)/c1ccccc1)=O |
| InChI | InChI=1S/C17H16N4O4/c22-20(23)14-9-10-15(16(11-14)21(24)25)18-19-17(13-7-4-8-13)12-5-2-1-3-6-12/h1-3,5-6,9-11,13,18H,4,7-8H2 |
| InChIK | OBSPPIQPIWIHDJ-UHFFFAOYSA-N |
| TotalMolweight | 340.338 |
| Molweight | 340.338 |
| MonoisotopicMass | 340.117156 |
| CLogP | 3.5957 |
| CLogS | -5.215 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 255.07 |
| Relative PSA | 0.32858 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -4.414 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(E)-[cyclobutyl(phenyl)methylidene]amino]-2,4-dinitroaniline | 2 - N-[(E)-[cyclobutyl(phenyl)methylidene]amino]-2,4-dinitroaniline
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