(E)-4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
Formula:C15H12N2O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(E)-4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid |
| MolecularFormula | C15H12N2O5 |
| Smiles | OC(/C=C/C(N(C(C1)c2ccco2)N=C1c1ccco1)=O)=O |
| InChI | InChI=1S/C15H12N2O5/c18-14(5-6-15(19)20)17-11(13-4-2-8-22-13)9-10(16-17)12-3-1-7-21-12/h1-8,11H,9H2,(H,19,20)/t11-/m0/s1 |
| InChIK | BWBGMZWSRKOJRE-NSHDSACASA-N |
| TotalMolweight | 300.269 |
| Molweight | 300.269 |
| MonoisotopicMass | 300.074623 |
| CLogP | 0.9861 |
| CLogS | -2.767 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 226.78 |
| Relative PSA | 0.36361 |
| PolarSurfaceArea | 96.25 |
| Druglikeness | 3.3502 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid | 2 - (E)-4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
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