2-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid
Formula:C20H14N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid |
| MolecularFormula | C20H14N3O4Br |
| Smiles | OC(Cn1c(cccc2)c2c(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)c1)=O |
| InChI | InChI=1S/C20H14BrN3O4/c21-14-5-6-17-12(7-14)8-18(28-17)20(27)23-22-9-13-10-24(11-19(25)26)16-4-2-1-3-15(13)16/h1-10H,11H2,(H,23,27)(H,25,26) |
| InChIK | XIYQDNOPBWWCCB-UHFFFAOYSA-N |
| TotalMolweight | 440.252 |
| Molweight | 440.252 |
| MonoisotopicMass | 439.016768 |
| CLogP | 3.5843 |
| CLogS | -5.406 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 291.57 |
| Relative PSA | 0.28511 |
| PolarSurfaceArea | 96.83 |
| Druglikeness | -1.3242 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid
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