4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]benzoic acid
Formula:C14H13N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C14H13N5O5 |
| Smiles | OC(c1ccc(/C=N\NC(CCC(C(N2)=O)=NNC2=O)=O)cc1)=O |
| InChI | InChI=1S/C14H13N5O5/c20-11(6-5-10-12(21)16-14(24)19-17-10)18-15-7-8-1-3-9(4-2-8)13(22)23/h1-4,7H,5-6H2,(H,18,20)(H,22,23)(H2,16,19,21,24) |
| InChIK | POGOHVJVFNYJIO-UHFFFAOYSA-N |
| TotalMolweight | 331.287 |
| Molweight | 331.287 |
| MonoisotopicMass | 331.09167 |
| CLogP | 0.4131 |
| CLogS | -3.644 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 246.74 |
| Relative PSA | 0.49712 |
| PolarSurfaceArea | 149.32 |
| Druglikeness | 5.7997 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off