(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)but-3-enoic acid
Formula:C17H12NO2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (Z)-3-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)but-3-enoic acid |
| MolecularFormula | C17H12NO2BrS |
| Smiles | OC(C/C(/c1nc(cccc2)c2s1)=C/c1cccc(Br)c1)=O |
| InChI | InChI=1S/C17H12BrNO2S/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21) |
| InChIK | OEACPANAEXMQHM-UHFFFAOYSA-N |
| TotalMolweight | 374.257 |
| Molweight | 374.257 |
| MonoisotopicMass | 372.97721 |
| CLogP | 3.9975 |
| CLogS | -4.324 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 243.52 |
| Relative PSA | 0.236 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 0.0089606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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