4-[[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
Formula:C15H12NO4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C15H12NO4Br |
| Smiles | OC(c1ccc(COc(cc2)c(/C=N\O)cc2Br)cc1)=O |
| InChI | InChI=1S/C15H12BrNO4/c16-13-5-6-14(12(7-13)8-17-20)21-9-10-1-3-11(4-2-10)15(18)19/h1-8,20H,9H2,(H,18,19) |
| InChIK | ZLIWESDIWXYOGS-UHFFFAOYSA-N |
| TotalMolweight | 350.167 |
| Molweight | 350.167 |
| MonoisotopicMass | 348.99497 |
| CLogP | 3.7727 |
| CLogS | -4.503 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 230.62 |
| Relative PSA | 0.26342 |
| PolarSurfaceArea | 79.12 |
| Druglikeness | -2.7618 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
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