2-[(Z)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H11N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H11N4O5S |
| Smiles | [O-]c(cc1)c(/C=N\NC(CSc2nc(cccc3)c3o2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H12N4O5S/c21-13-6-5-11(20(23)24)7-10(13)8-17-19-15(22)9-26-16-18-12-3-1-2-4-14(12)25-16/h1-8,21H,9H2,(H,19,22)/p-1 |
| InChIK | QMERIQAQRKFQAW-UHFFFAOYSA-M |
| TotalMolweight | 371.352 |
| Molweight | 371.352 |
| MonoisotopicMass | 371.045016 |
| CLogP | 0.823 |
| CLogS | -5.041 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 272.49 |
| Relative PSA | 0.45242 |
| PolarSurfaceArea | 161.67 |
| Druglikeness | -0.43258 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off