(E)-4-[2-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-4-oxobut-2-enoic acid
Formula:C16H12N2O5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C16H12N2O5Br2 |
| Smiles | OC(/C=C/C(NNC(COc(ccc1cc(Br)ccc11)c1Br)=O)=O)=O |
| InChI | InChI=1S/C16H12Br2N2O5/c17-10-2-3-11-9(7-10)1-4-12(16(11)18)25-8-14(22)20-19-13(21)5-6-15(23)24/h1-7H,8H2,(H,19,21)(H,20,22)(H,23,24) |
| InChIK | IJVQOWDRWCKWEQ-UHFFFAOYSA-N |
| TotalMolweight | 472.088 |
| Molweight | 472.088 |
| MonoisotopicMass | 469.911295 |
| CLogP | 1.7738 |
| CLogS | -4.981 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 277.9 |
| Relative PSA | 0.30637 |
| PolarSurfaceArea | 104.73 |
| Druglikeness | 0.18101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[2-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-4-oxobut-2-enoic acid
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