3-[[4-[(2Z)-2-[(6-fluoro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
Formula:C21H16N3O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[4-[(2Z)-2-[(6-fluoro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 3-[[4-[(2Z)-2-[(6-fluoro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid |
| MolecularFormula | C21H16N3O6F |
| Smiles | OC(c1cccc(NC(CCC(N/N=C\C2=COc(ccc(F)c3)c3C2=O)=O)=O)c1)=O |
| InChI | InChI=1S/C21H16FN3O6/c22-14-4-5-17-16(9-14)20(28)13(11-31-17)10-23-25-19(27)7-6-18(26)24-15-3-1-2-12(8-15)21(29)30/h1-5,8-11H,6-7H2,(H,24,26)(H,25,27)(H,29,30) |
| InChIK | NSCPOSGCDCWYEE-UHFFFAOYSA-N |
| TotalMolweight | 425.371 |
| Molweight | 425.371 |
| MonoisotopicMass | 425.102315 |
| CLogP | 1.756 |
| CLogS | -4.942 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 313.13 |
| Relative PSA | 0.3503 |
| PolarSurfaceArea | 134.16 |
| Druglikeness | 2.8627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[[4-[(2Z)-2-[(6-fluoro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid | 2 - 3-[[4-[(2Z)-2-[(6-fluoro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
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