5-[(2E)-2-[(4-nitrophenyl)-pyridin-4-ylmethylidene]hydrazinyl]benzene-1,3-dicarboxylic acid
Formula:C20H14N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(2E)-2-[(4-nitrophenyl)-pyridin-4-ylmethylidene]hydrazinyl]benzene-1,3-dicarboxylic acid is a drug-like molecule.
| MolName | 5-[(2E)-2-[(4-nitrophenyl)-pyridin-4-ylmethylidene]hydrazinyl]benzene-1,3-dicarboxylic acid |
| MolecularFormula | C20H14N4O6 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/c1ccncc1)=N\Nc1cc(C(O)=O)cc(C(O)=O)c1)=O |
| InChI | InChI=1S/C20H14N4O6/c25-19(26)14-9-15(20(27)28)11-16(10-14)22-23-18(13-5-7-21-8-6-13)12-1-3-17(4-2-12)24(29)30/h1-11,22H,(H,25,26)(H,27,28) |
| InChIK | VNOPAJAEHZZJLY-UHFFFAOYSA-N |
| TotalMolweight | 406.353 |
| Molweight | 406.353 |
| MonoisotopicMass | 406.091336 |
| CLogP | 3.0853 |
| CLogS | -4.616 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 297.84 |
| Relative PSA | 0.39162 |
| PolarSurfaceArea | 157.7 |
| Druglikeness | -4.1435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 5-[(2E)-2-[(4-nitrophenyl)-pyridin-4-ylmethylidene]hydrazinyl]benzene-1,3-dicarboxylic acid | 2 - 5-[(2E)-2-[(4-nitrophenyl)-pyridin-4-ylmethylidene]hydrazinyl]benzene-1,3-dicarboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off