Chemical : (2,4-Dinitrophenyl)methyl hexopyranosiduronic acid
Casrn : 78246-56-7 |
MolName : (2,4-Dinitrophenyl)methyl hexopyranosiduronic acid |
MolecularFormula : C13H14N2O11 |
Smiles : [O-][N+](c1cc([N+]([O-])=O)c(CO[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2C(O)=O)cc1)=O |
InChI : InChI=1S/C13H14N2O11/c16-8-9(17)11(12(19)20)26-13(10(8)18)25-4-5-1-2-6(14(21)22)3-7(5)15(23)24/h1-3,8-11,13,16-18H,4H2,(H,19,20)/t8-,9-,10-,11+,13-/m1/s1 |
InChIK : MQFBEXXQTVNMJI-ZZBQETCWSA-N |
CanonicalSyTyLFy : a74cb7f1dcf52033 |
TotalMolweight : 374.257 |
Molweight : 374.257 |
MonoisotopicMass : 374.059763 |
CLogP : -2.9676 |
CLogS : -2.102 |
H Acceptors : 13 |
H Donors : 4 |
TotalSurfaceArea : 246.51 |
Relative PSA : 0.5934 |
PolarSurfaceArea : 208.09 |
Druglikeness : -5.7263 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.49371 |
Molecular Complexity : 0.85521 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 5 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
AcidicOxygens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |