4-[(E)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
Formula:C23H16NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid |
| MolecularFormula | C23H16NO4F |
| Smiles | OC(c1ccc(/C=C2/Oc(cccc3)c3N(Cc(cc3)ccc3F)C2=O)cc1)=O |
| InChI | InChI=1S/C23H16FNO4/c24-18-11-7-16(8-12-18)14-25-19-3-1-2-4-20(19)29-21(22(25)26)13-15-5-9-17(10-6-15)23(27)28/h1-13H,14H2,(H,27,28) |
| InChIK | XGIZYYKWPUONDP-UHFFFAOYSA-N |
| TotalMolweight | 389.381 |
| Molweight | 389.381 |
| MonoisotopicMass | 389.106337 |
| CLogP | 3.8682 |
| CLogS | -5.426 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.25 |
| Relative PSA | 0.18421 |
| PolarSurfaceArea | 66.84 |
| Druglikeness | 1.8868 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid | 2 - 4-[(E)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off