(E)-3-[1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazol-4-yl]prop-2-enoic acid
Formula:C19H15N3O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-[1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazol-4-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazol-4-yl]prop-2-enoic acid |
| MolecularFormula | C19H15N3O2 |
| Smiles | N#CCCn(cc1/C=C/C(O)=O)nc1-c1cccc2ccccc12 |
| InChI | InChI=1S/C19H15N3O2/c20-11-4-12-22-13-15(9-10-18(23)24)19(21-22)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-10,13H,4,12H2,(H,23,24) |
| InChIK | TZEVUSGKZQZTCQ-UHFFFAOYSA-N |
| TotalMolweight | 317.347 |
| Molweight | 317.347 |
| MonoisotopicMass | 317.116427 |
| CLogP | 2.4368 |
| CLogS | -4.573 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 255.41 |
| Relative PSA | 0.22528 |
| PolarSurfaceArea | 78.91 |
| Druglikeness | -2.9087 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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