3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
Formula:C13H9N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate is a drug-like molecule.
| MolName | 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate |
| MolecularFormula | C13H9N3O4Cl |
| Smiles | NC(N/N=C\c1ccc(-c(cc(cc2)C([O-])=O)c2Cl)o1)=O |
| InChI | InChI=1S/C13H10ClN3O4/c14-10-3-1-7(12(18)19)5-9(10)11-4-2-8(21-11)6-16-17-13(15)20/h1-6H,(H,18,19)(H3,15,17,20)/p-1 |
| InChIK | NQBAOAOTIHKEJH-UHFFFAOYSA-M |
| TotalMolweight | 306.684 |
| Molweight | 306.684 |
| MonoisotopicMass | 306.028159 |
| CLogP | 0.0893 |
| CLogS | -5.023 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 225.9 |
| Relative PSA | 0.4104 |
| PolarSurfaceArea | 120.75 |
| Druglikeness | 6.4838 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate | 2 - 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
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