3-[2-[(Z)-(carbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
Formula:C13H11N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-(carbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoate is a drug-like molecule.
| MolName | 3-[2-[(Z)-(carbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoate |
| MolecularFormula | C13H11N4O3 |
| Smiles | NC(N/N=C\c1cccn1-c1cc(C([O-])=O)ccc1)=O |
| InChI | InChI=1S/C13H12N4O3/c14-13(20)16-15-8-11-5-2-6-17(11)10-4-1-3-9(7-10)12(18)19/h1-8H,(H,18,19)(H3,14,16,20)/p-1 |
| InChIK | RJEMKYBXJXHHIB-UHFFFAOYSA-M |
| TotalMolweight | 271.255 |
| Molweight | 271.255 |
| MonoisotopicMass | 271.083116 |
| CLogP | -1.2167 |
| CLogS | -5.164 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 209.99 |
| Relative PSA | 0.40702 |
| PolarSurfaceArea | 112.54 |
| Druglikeness | 5.5951 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-[(Z)-(carbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoate | 2 - 3-[2-[(Z)-(carbamoylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
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