Chemical : PUBCHEM_54611399
Casrn : 26241-10-1 |
MolName : PUBCHEM_54611399 |
MolecularFormula : K.H2N2O5S |
Smiles : ON(N=O)S(O)(=O)=O.[K+] |
InChI : InChI=1S/K.H2N2O5S/c;3-1-2(4)8(5,6)7/h;4H,(H,5,6,7)/q+1; |
InChIK : NLCLTZAZGVXFSV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1f056f28e1130e0f |
TotalMolweight : 181.189 |
Molweight : 142.091 |
MonoisotopicMass : 141.968443 |
CLogP : -1.7809 |
CLogS : 1.311 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 82.88 |
Relative PSA : 1 |
PolarSurfaceArea : 115.65 |
Druglikeness : -1.5278 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : nitroso |
Shape Index : 0.625 |
Molecula Flexibility : 0.80153 |
Molecular Complexity : 0.85498 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |