Chemical : (1-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside
Casrn : 102830-99-9 |
MolName : (1-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside |
MolecularFormula : C21H21NO8 |
Smiles : N[C@H]([C@H]1O)[C@H](OCc(c(O)c2C(c3c4cccc3)=O)ccc2C4=O)O[C@H](CO)[C@H]1O |
InChI : InChI=1S/C21H21NO8/c22-15-20(28)19(27)13(7-23)30-21(15)29-8-9-5-6-12-14(16(9)24)18(26)11-4-2-1-3-10(11)17(12)25/h1-6,13,15,19-21,23-24,27-28H,7-8,22H2/t13-,15-,19+,20+,21-/m1/s1 |
InChIK : CIVVCVLPGSAYLX-RERAUARKSA-N |
CanonicalSyTyLFy : 92d8fdab3dad97d6 |
TotalMolweight : 415.397 |
Molweight : 415.397 |
MonoisotopicMass : 415.126719 |
CLogP : -0.1445 |
CLogS : -4.094 |
H Acceptors : 9 |
H Donors : 5 |
TotalSurfaceArea : 285.46 |
Relative PSA : 0.39848 |
PolarSurfaceArea : 159.54 |
Druglikeness : 1.4142 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.34178 |
Molecular Complexity : 0.92307 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 5 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
2 Click to Load Molecule - (1-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside
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