3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C22H13N2O6Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H13N2O6Br |
| Smiles | OC(c1cccc(-c2ccc(/C=C(\C(NC(N3c4cccc(Br)c4)=O)=O)/C3=O)o2)c1)=O |
| InChI | InChI=1S/C22H13BrN2O6/c23-14-5-2-6-15(10-14)25-20(27)17(19(26)24-22(25)30)11-16-7-8-18(31-16)12-3-1-4-13(9-12)21(28)29/h1-11H,(H,28,29)(H,24,26,30) |
| InChIK | RRHCWOKMIIRTSK-UHFFFAOYSA-N |
| TotalMolweight | 481.257 |
| Molweight | 481.257 |
| MonoisotopicMass | 479.995699 |
| CLogP | 3.3046 |
| CLogS | -6.194 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 311.42 |
| Relative PSA | 0.30306 |
| PolarSurfaceArea | 116.92 |
| Druglikeness | 3.7272 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
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