Chemical : (2,4-Dinitrophenyl)hydrazine--1,2,3,4-tetra-O-acetylpentopyranose (1/1)
Casrn : 54420-07-4 |
MolName : (2,4-Dinitrophenyl)hydrazine--1,2,3,4-tetra-O-acetylpentopyranose (1/1) |
MolecularFormula : C6H6N4O4.C13H18O9 |
Smiles : CC(O[C@H](CO[C@H]([C@H]1OC(C)=O)OC(C)=O)[C@H]1OC(C)=O)=O.NNc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
InChI : InChI=1S/C13H18O9.C6H6N4O4/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15;7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h10-13H,5H2,1-4H3;1-3,8H,7H2/t10-,11-,12-,13-;/m0./s1 |
InChIK : FOMZDQLMVGDLJQ-KRBYAKJKSA-N |
CanonicalSyTyLFy : 1b1a901898d95525 |
TotalMolweight : 516.415 |
Molweight : 318.277 |
MonoisotopicMass : 318.095085 |
CLogP : -0.0804 |
CLogS : -1.518 |
H Acceptors : 9 |
TotalSurfaceArea : 233.8 |
Relative PSA : 0.43695 |
PolarSurfaceArea : 114.43 |
Druglikeness : -1.3782 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45455 |
Molecula Flexibility : 0.25984 |
Molecular Complexity : 0.83968 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 4 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
2 Click to Load Molecule - (2,4-Dinitrophenyl)hydrazine--1,2,3,4-tetra-O-acetylpentopyranose (1/1)
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