4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]benzoic acid
Formula:C12H8N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]benzoic acid |
| MolecularFormula | C12H8N4O2 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C12H8N4O2/c13-5-10(15)11(6-14)16-7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,15H2,(H,17,18) |
| InChIK | GKQHGOPJVRRPSP-UHFFFAOYSA-N |
| TotalMolweight | 240.222 |
| Molweight | 240.222 |
| MonoisotopicMass | 240.064726 |
| CLogP | -0.9967 |
| CLogS | -3.362 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 196.98 |
| Relative PSA | 0.40634 |
| PolarSurfaceArea | 123.26 |
| Druglikeness | -5.4437 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]benzoic acid | 2 - 4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]benzoic acid
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