Chemical : (2,2-Dimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine-5,8-diyl)dimethanol
Casrn : 49797-82-2 |
MolName : (2,2-Dimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine-5,8-diyl)dimethanol |
MolecularFormula : C11H15NO4 |
Smiles : CC(C)(OC1)Oc2c1c(CO)cnc2CO |
InChI : InChI=1S/C11H15NO4/c1-11(2)15-6-8-7(4-13)3-12-9(5-14)10(8)16-11/h3,13-14H,4-6H2,1-2H3 |
InChIK : KLBMHHOLMLGDJB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4cfc116b9c2a6209 |
TotalMolweight : 225.243 |
Molweight : 225.243 |
MonoisotopicMass : 225.100109 |
CLogP : -0.371 |
CLogS : -1.357 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 167.43 |
Relative PSA : 0.34146 |
PolarSurfaceArea : 71.81 |
Druglikeness : -4.1533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.28352 |
Molecular Complexity : 0.81145 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (2,2-Dimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine-5,8-diyl)dimethanol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|