(E)-3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
Formula:C24H17NO2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid is not a drug-like molecule.
| MolName | (E)-3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid |
| MolecularFormula | C24H17NO2 |
| Smiles | OC(/C=C/c(cc1)ccc1/N=C/c(cc1)ccc1C#Cc1ccccc1)=O |
| InChI | InChI=1S/C24H17NO2/c26-24(27)17-14-21-12-15-23(16-13-21)25-18-22-10-8-20(9-11-22)7-6-19-4-2-1-3-5-19/h1-5,8-18H,(H,26,27) |
| InChIK | MMLGBCVGFAPKRB-UHFFFAOYSA-N |
| TotalMolweight | 351.404 |
| Molweight | 351.404 |
| MonoisotopicMass | 351.125929 |
| CLogP | 5.0317 |
| CLogS | -4.577 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 297.94 |
| Relative PSA | 0.12637 |
| PolarSurfaceArea | 49.66 |
| Druglikeness | -2.5114 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.74074 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid | 2 - (E)-3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off