3-[5-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H14N2O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(E)-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H14N2O7 |
| Smiles | OC(c1cccc(-c2ccc(/C=C(\C(NC(N3Cc4ccco4)=O)=O)/C3=O)o2)c1)=O |
| InChI | InChI=1S/C21H14N2O7/c24-18-16(19(25)23(21(28)22-18)11-15-5-2-8-29-15)10-14-6-7-17(30-14)12-3-1-4-13(9-12)20(26)27/h1-10H,11H2,(H,26,27)(H,22,24,28) |
| InChIK | FFZYEWIBCULOPF-UHFFFAOYSA-N |
| TotalMolweight | 406.349 |
| Molweight | 406.349 |
| MonoisotopicMass | 406.080103 |
| CLogP | 1.691 |
| CLogS | -4.52 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 296.24 |
| Relative PSA | 0.36622 |
| PolarSurfaceArea | 130.06 |
| Druglikeness | 6.2448 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
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