(4E)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)-4-phenylbutanoic acid
Formula:C19H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)-4-phenylbutanoic acid is a drug-like molecule.
| MolName | (4E)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)-4-phenylbutanoic acid |
| MolecularFormula | C19H18N2O5 |
| Smiles | OC(CC/C(/c1ccccc1)=N\NC(C1Oc(cccc2)c2OC1)=O)=O |
| InChI | InChI=1S/C19H18N2O5/c22-18(23)11-10-14(13-6-2-1-3-7-13)20-21-19(24)17-12-25-15-8-4-5-9-16(15)26-17/h1-9,17H,10-12H2,(H,21,24)(H,22,23)/t17-/m0/s1 |
| InChIK | MCQZMHBARRCKBM-KRWDZBQOSA-N |
| TotalMolweight | 354.361 |
| Molweight | 354.361 |
| MonoisotopicMass | 354.121573 |
| CLogP | 2.3141 |
| CLogS | -4.118 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 269.58 |
| Relative PSA | 0.30473 |
| PolarSurfaceArea | 97.22 |
| Druglikeness | 2.7975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)-4-phenylbutanoic acid | 2 - (4E)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)-4-phenylbutanoic acid
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