Chemical : PUBCHEM_54611358
Casrn : 24827-81-4 |
MolName : PUBCHEM_54611358 |
MolecularFormula : K.C5H8N2O6 |
Smiles : COC(CCC([N+]([O-])=O)[N+]([O-])=O)=O.[K+] |
InChI : InChI=1S/C5H8N2O6.K/c1-13-5(8)3-2-4(6(9)10)7(11)12;/h4H,2-3H2,1H3;/q;+1 |
InChIK : JQZAGZGLOWPFOI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 48360c77847eafe3 |
TotalMolweight : 231.225 |
Molweight : 192.127 |
MonoisotopicMass : 192.038238 |
CLogP : -1.807 |
CLogS : -1.288 |
H Acceptors : 8 |
TotalSurfaceArea : 140.87 |
Relative PSA : 0.59544 |
PolarSurfaceArea : 117.94 |
Druglikeness : -15.378 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.7213 |
Molecular Complexity : 0.57233 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |