4-[[4-bromo-2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C18H14N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C18H14N3O4Br |
| Smiles | N#CCC(N/N=C\c(cc(cc1)Br)c1OCc(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C18H14BrN3O4/c19-15-5-6-16(14(9-15)10-21-22-17(23)7-8-20)26-11-12-1-3-13(4-2-12)18(24)25/h1-6,9-10H,7,11H2,(H,22,23)(H,24,25) |
| InChIK | LCFCUZDAMUFLLA-UHFFFAOYSA-N |
| TotalMolweight | 416.23 |
| Molweight | 416.23 |
| MonoisotopicMass | 415.016768 |
| CLogP | 3.0162 |
| CLogS | -5.157 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 288.95 |
| Relative PSA | 0.29663 |
| PolarSurfaceArea | 111.78 |
| Druglikeness | -5.153 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| 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)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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