(E)-3-[3-(anthracen-9-ylmethylideneamino)phenyl]prop-2-enoic acid
Formula:C24H17NO2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[3-(anthracen-9-ylmethylideneamino)phenyl]prop-2-enoic acid is not a drug-like molecule.
| MolName | (E)-3-[3-(anthracen-9-ylmethylideneamino)phenyl]prop-2-enoic acid |
| MolecularFormula | C24H17NO2 |
| Smiles | OC(/C=C/c1cc(/N=C/c2c(cccc3)c3cc3ccccc23)ccc1)=O |
| InChI | InChI=1S/C24H17NO2/c26-24(27)13-12-17-6-5-9-20(14-17)25-16-23-21-10-3-1-7-18(21)15-19-8-2-4-11-22(19)23/h1-16H,(H,26,27) |
| InChIK | LTVLVPDKDXIMDY-UHFFFAOYSA-N |
| TotalMolweight | 351.404 |
| Molweight | 351.404 |
| MonoisotopicMass | 351.125929 |
| CLogP | 5.2365 |
| CLogS | -6.753 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 277.58 |
| Relative PSA | 0.13564 |
| PolarSurfaceArea | 49.66 |
| Druglikeness | 1.2186 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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