(4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
Formula:C19H15N2O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid is a drug-like molecule.
| MolName | (4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid |
| MolecularFormula | C19H15N2O3ClS |
| Smiles | OC(CC/C(/c1ccccc1)=N\NC(c(sc1c2cccc1)c2Cl)=O)=O |
| InChI | InChI=1S/C19H15ClN2O3S/c20-17-13-8-4-5-9-15(13)26-18(17)19(25)22-21-14(10-11-16(23)24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)(H,23,24) |
| InChIK | RHMFAYFQODTUCQ-UHFFFAOYSA-N |
| TotalMolweight | 386.858 |
| Molweight | 386.858 |
| MonoisotopicMass | 386.04919 |
| CLogP | 4.2992 |
| CLogS | -6.181 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 282.78 |
| Relative PSA | 0.29178 |
| PolarSurfaceArea | 107 |
| Druglikeness | 3.5644 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; 3-halo-enone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid | 2 - (4E)-4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off