4-[(1,3-benzodioxol-5-ylamino)methyl]-6,7-dihydroxychromen-2-one
Formula:C17H13NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(1,3-benzodioxol-5-ylamino)methyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[(1,3-benzodioxol-5-ylamino)methyl]-6,7-dihydroxychromen-2-one |
| MolecularFormula | C17H13NO6 |
| Smiles | Oc(c(O)c1)cc(C(CNc(cc2)cc3c2OCO3)=C2)c1OC2=O |
| InChI | InChI=1S/C17H13NO6/c19-12-5-11-9(3-17(21)24-15(11)6-13(12)20)7-18-10-1-2-14-16(4-10)23-8-22-14/h1-6,18-20H,7-8H2 |
| InChIK | XSCPZCSJKRALMN-UHFFFAOYSA-N |
| TotalMolweight | 327.291 |
| Molweight | 327.291 |
| MonoisotopicMass | 327.074289 |
| CLogP | 1.7313 |
| CLogS | -3.21 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 230.16 |
| Relative PSA | 0.35063 |
| PolarSurfaceArea | 97.25 |
| Druglikeness | -0.96551 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 4-[(1,3-benzodioxol-5-ylamino)methyl]-6,7-dihydroxychromen-2-one | 2 - 4-[(1,3-benzodioxol-5-ylamino)methyl]-6,7-dihydroxychromen-2-one
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