2-[(Z)-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H11N5O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H11N5O5Br |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2ccc(Cn3ncc(Br)c3)o2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H12BrN5O5/c17-11-7-19-21(8-11)9-13-2-4-15(27-13)16(24)20-18-6-10-5-12(22(25)26)1-3-14(10)23/h1-8,23H,9H2,(H,20,24)/p-1 |
| InChIK | RXERLCLYJWMJOM-UHFFFAOYSA-M |
| TotalMolweight | 433.197 |
| Molweight | 433.197 |
| MonoisotopicMass | 431.994356 |
| CLogP | -0.256 |
| CLogS | -3.982 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 287.99 |
| Relative PSA | 0.39119 |
| PolarSurfaceArea | 141.3 |
| Druglikeness | -3.4237 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off