[3-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
Formula:C21H16N6O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [3-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C21H16N6O3S |
| Smiles | O=C(Cn1nnc(-c2ccccc2)n1)N/N=C\c1cccc(OC(c2cccs2)=O)c1 |
| InChI | InChI=1S/C21H16N6O3S/c28-19(14-27-25-20(24-26-27)16-7-2-1-3-8-16)23-22-13-15-6-4-9-17(12-15)30-21(29)18-10-5-11-31-18/h1-13H,14H2,(H,23,28) |
| InChIK | PKLWQRURHGMILA-UHFFFAOYSA-N |
| TotalMolweight | 432.463 |
| Molweight | 432.463 |
| MonoisotopicMass | 432.100459 |
| CLogP | 3.81 |
| CLogS | -5.269 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 329.44 |
| Relative PSA | 0.3618 |
| PolarSurfaceArea | 139.6 |
| Druglikeness | 2.4885 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - [3-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate | 2 - [3-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
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