7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
Formula:C20H21N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one is a drug-like molecule.
| MolName | 7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one |
| MolecularFormula | C20H21N2O4 |
| Smiles | Oc1ccc(C(C[NH+](CC2)CCN2c2ccccc2)=CC(O2)=O)c2c1O |
| InChI | InChI=1S/C20H20N2O4/c23-17-7-6-16-14(12-18(24)26-20(16)19(17)25)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,23,25H,8-11,13H2/p+1 |
| InChIK | CELBURDFNXLJDX-UHFFFAOYSA-O |
| TotalMolweight | 353.397 |
| Molweight | 353.397 |
| MonoisotopicMass | 353.150133 |
| CLogP | -0.3584 |
| CLogS | -2.044 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 274.62 |
| Relative PSA | 0.25628 |
| PolarSurfaceArea | 74.44 |
| Druglikeness | -0.16622 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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