2,4-dinitro-N-[(Z)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethylideneamino]aniline
Formula:C22H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethylideneamino]aniline |
| MolecularFormula | C22H16N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C1c(cccc2)c2C=Cc2c1cccc2)=O |
| InChI | InChI=1S/C22H16N4O4/c27-25(28)17-11-12-21(22(13-17)26(29)30)24-23-14-20-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-14,20,24H |
| InChIK | VTOHARAUABWQNJ-UHFFFAOYSA-N |
| TotalMolweight | 400.393 |
| Molweight | 400.393 |
| MonoisotopicMass | 400.117156 |
| CLogP | 4.0148 |
| CLogS | -6.155 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.84 |
| Relative PSA | 0.27766 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -2.8669 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2,4-dinitro-N-[(Z)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethylideneamino]aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off