2-[4-[(E)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2-iodophenoxy]acetic acid
Formula:C17H10NO3Cl2I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2-iodophenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2-iodophenoxy]acetic acid |
| MolecularFormula | C17H10NO3Cl2I |
| Smiles | N#C/C(/c(cc1)cc(Cl)c1Cl)=C/c(cc1)cc(I)c1OCC(O)=O |
| InChI | InChI=1S/C17H10Cl2INO3/c18-13-3-2-11(7-14(13)19)12(8-21)5-10-1-4-16(15(20)6-10)24-9-17(22)23/h1-7H,9H2,(H,22,23) |
| InChIK | ZUFGMSZXTMSXSQ-UHFFFAOYSA-N |
| TotalMolweight | 474.076 |
| Molweight | 474.076 |
| MonoisotopicMass | 472.908246 |
| CLogP | 4.0417 |
| CLogS | -5.91 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 284.42 |
| Relative PSA | 0.17474 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -3.6491 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2-iodophenoxy]acetic acid | 2 - 2-[4-[(E)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2-iodophenoxy]acetic acid
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