2-[4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]phenoxy]acetic acid
Formula:C13H10N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]phenoxy]acetic acid |
| MolecularFormula | C13H10N4O3 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/c(cc1)ccc1OCC(O)=O |
| InChI | InChI=1S/C13H10N4O3/c14-5-11(16)12(6-15)17-7-9-1-3-10(4-2-9)20-8-13(18)19/h1-4,7H,8,16H2,(H,18,19) |
| InChIK | YVNRTMSCNOYYLL-UHFFFAOYSA-N |
| TotalMolweight | 270.247 |
| Molweight | 270.247 |
| MonoisotopicMass | 270.075291 |
| CLogP | -1.4218 |
| CLogS | -3.142 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 220.74 |
| Relative PSA | 0.4079 |
| PolarSurfaceArea | 132.49 |
| Druglikeness | -5.0171 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]phenoxy]acetic acid | 2 - 2-[4-[[(E)-2-amino-1,2-dicyanoethenyl]iminomethyl]phenoxy]acetic acid
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