4-(azepan-1-ium-1-ylmethyl)-6,7-dihydroxychromen-2-one
Formula:C16H20NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-(azepan-1-ium-1-ylmethyl)-6,7-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-(azepan-1-ium-1-ylmethyl)-6,7-dihydroxychromen-2-one |
| MolecularFormula | C16H20NO4 |
| Smiles | Oc(c(O)c1)cc(C(C[NH+]2CCCCCC2)=C2)c1OC2=O |
| InChI | InChI=1S/C16H19NO4/c18-13-8-12-11(10-17-5-3-1-2-4-6-17)7-16(20)21-15(12)9-14(13)19/h7-9,18-19H,1-6,10H2/p+1 |
| InChIK | MAIFNOQURKGQRJ-UHFFFAOYSA-O |
| TotalMolweight | 290.338 |
| Molweight | 290.338 |
| MonoisotopicMass | 290.139234 |
| CLogP | -0.457 |
| CLogS | -1.856 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 232.08 |
| Relative PSA | 0.28796 |
| PolarSurfaceArea | 71.2 |
| Druglikeness | -8.1587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(azepan-1-ium-1-ylmethyl)-6,7-dihydroxychromen-2-one | 2 - 4-(azepan-1-ium-1-ylmethyl)-6,7-dihydroxychromen-2-one
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