2-[4-bromo-2-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
Formula:C19H14N2O5BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H14N2O5BrF |
| Smiles | OC(COc(cc1)c(/C=C(\C(N2Cc(cccc3)c3F)=O)/NC2=O)cc1Br)=O |
| InChI | InChI=1S/C19H14BrFN2O5/c20-13-5-6-16(28-10-17(24)25)12(7-13)8-15-18(26)23(19(27)22-15)9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,22,27)(H,24,25) |
| InChIK | XIBQULLGRCWDEZ-UHFFFAOYSA-N |
| TotalMolweight | 449.231 |
| Molweight | 449.231 |
| MonoisotopicMass | 448.007012 |
| CLogP | 2.4253 |
| CLogS | -4.638 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 288.09 |
| Relative PSA | 0.26808 |
| PolarSurfaceArea | 95.94 |
| Druglikeness | 1.8496 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-bromo-2-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off