1-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperidine-4-carboxylic acid
Formula:C16H15N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperidine-4-carboxylic acid is a drug-like molecule.
| MolName | 1-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperidine-4-carboxylic acid |
| MolecularFormula | C16H15N2O4Br |
| Smiles | OC(C(CC1)CCN1/C=C1\N=C(c(cc2)ccc2Br)OC1=O)=O |
| InChI | InChI=1S/C16H15BrN2O4/c17-12-3-1-10(2-4-12)14-18-13(16(22)23-14)9-19-7-5-11(6-8-19)15(20)21/h1-4,9,11H,5-8H2,(H,20,21) |
| InChIK | DCKOBKKFMMDINO-UHFFFAOYSA-N |
| TotalMolweight | 379.209 |
| Molweight | 379.209 |
| MonoisotopicMass | 378.021519 |
| CLogP | 1.1715 |
| CLogS | -3.421 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 242.26 |
| Relative PSA | 0.26517 |
| PolarSurfaceArea | 79.2 |
| Druglikeness | 2.0001 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperidine-4-carboxylic acid | 2 - 1-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperidine-4-carboxylic acid
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