2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]-3-phenylpropanoate
Formula:C25H21NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]-3-phenylpropanoate is a drug-like molecule.
| MolName | 2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]-3-phenylpropanoate |
| MolecularFormula | C25H21NO5 |
| Smiles | [O-]C(C(Cc1ccccc1)[NH2+]Cc(c(O1)c(cc2)C(c3ccccc3)=CC1=O)c2O)=O |
| InChI | InChI=1S/C25H21NO5/c27-22-12-11-18-19(17-9-5-2-6-10-17)14-23(28)31-24(18)20(22)15-26-21(25(29)30)13-16-7-3-1-4-8-16/h1-12,14,21,26-27H,13,15H2,(H,29,30)/t21-/m0/s1 |
| InChIK | LBUXRSIZBJQCAB-NRFANRHFSA-N |
| TotalMolweight | 415.444 |
| Molweight | 415.444 |
| MonoisotopicMass | 415.141974 |
| CLogP | 0.7017 |
| CLogS | -4.443 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 311.13 |
| Relative PSA | 0.22884 |
| PolarSurfaceArea | 103.27 |
| Druglikeness | -1.6469 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]-3-phenylpropanoate | 2 - 2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]-3-phenylpropanoate
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