N-[(E)-[(2E)-2-benzylidenecyclohexylidene]amino]-2,4-dinitroaniline
Formula:C19H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(2E)-2-benzylidenecyclohexylidene]amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-[(2E)-2-benzylidenecyclohexylidene]amino]-2,4-dinitroaniline |
| MolecularFormula | C19H18N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\CCCC1)/C1=C/c1ccccc1)=O |
| InChI | InChI=1S/C19H18N4O4/c24-22(25)16-10-11-18(19(13-16)23(26)27)21-20-17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-3,6-7,10-13,21H,4-5,8-9H2 |
| InChIK | NYAUQRQETLBWBV-UHFFFAOYSA-N |
| TotalMolweight | 366.376 |
| Molweight | 366.376 |
| MonoisotopicMass | 366.132806 |
| CLogP | 4.4956 |
| CLogS | -5.325 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 281.04 |
| Relative PSA | 0.29821 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -8.4499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-[(2E)-2-benzylidenecyclohexylidene]amino]-2,4-dinitroaniline | 2 - N-[(E)-[(2E)-2-benzylidenecyclohexylidene]amino]-2,4-dinitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off