4-[[(E)-3-anthracen-9-yl-2-cyanoprop-2-enoyl]amino]benzoic acid
Formula:C25H16N2O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[[(E)-3-anthracen-9-yl-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 4-[[(E)-3-anthracen-9-yl-2-cyanoprop-2-enoyl]amino]benzoic acid |
| MolecularFormula | C25H16N2O3 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1C(O)=O)=O)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C25H16N2O3/c26-15-19(24(28)27-20-11-9-16(10-12-20)25(29)30)14-23-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)23/h1-14H,(H,27,28)(H,29,30) |
| InChIK | KLASBDCDFFDXKL-UHFFFAOYSA-N |
| TotalMolweight | 392.413 |
| Molweight | 392.413 |
| MonoisotopicMass | 392.116093 |
| CLogP | 4.8622 |
| CLogS | -6.995 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 301.95 |
| Relative PSA | 0.21262 |
| PolarSurfaceArea | 90.19 |
| Druglikeness | -1.8494 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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