(E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromophenyl)pent-4-enoic acid
Formula:C18H14NO2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromophenyl)pent-4-enoic acid is a drug-like molecule.
| MolName | (E)-4-(1,3-benzothiazol-2-yl)-5-(2-bromophenyl)pent-4-enoic acid |
| MolecularFormula | C18H14NO2BrS |
| Smiles | OC(CC/C(/c1nc(cccc2)c2s1)=C\c(cccc1)c1Br)=O |
| InChI | InChI=1S/C18H14BrNO2S/c19-14-6-2-1-5-12(14)11-13(9-10-17(21)22)18-20-15-7-3-4-8-16(15)23-18/h1-8,11H,9-10H2,(H,21,22) |
| InChIK | ULNGJZHKCROZOG-UHFFFAOYSA-N |
| TotalMolweight | 388.284 |
| Molweight | 388.284 |
| MonoisotopicMass | 386.99286 |
| CLogP | 4.4519 |
| CLogS | -4.594 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 257.28 |
| Relative PSA | 0.22338 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | -1.2903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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