2,4-dinitro-N-[(E)-(2-prop-2-ynylcyclohexylidene)amino]aniline
Formula:C15H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(E)-(2-prop-2-ynylcyclohexylidene)amino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(E)-(2-prop-2-ynylcyclohexylidene)amino]aniline |
| MolecularFormula | C15H16N4O4 |
| Smiles | C#CCC(CCCC1)/C1=N/Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H16N4O4/c1-2-5-11-6-3-4-7-13(11)16-17-14-9-8-12(18(20)21)10-15(14)19(22)23/h1,8-11,17H,3-7H2/t11-/m0/s1 |
| InChIK | GWRWQCXXBJFGRN-NSHDSACASA-N |
| TotalMolweight | 316.316 |
| Molweight | 316.316 |
| MonoisotopicMass | 316.117156 |
| CLogP | 3.093 |
| CLogS | -4.685 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.64 |
| Relative PSA | 0.33981 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -10.302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2,4-dinitro-N-[(E)-(2-prop-2-ynylcyclohexylidene)amino]aniline | 2 - 2,4-dinitro-N-[(E)-(2-prop-2-ynylcyclohexylidene)amino]aniline
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