Chemical : PUBCHEM_23459301
Casrn : 10-8-4480 |
MolName : PUBCHEM_23459301 |
MolecularFormula : K.C2H2N4O8 |
Smiles : [O-][N+](C(C([N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)=O.[K+] |
InChI : InChI=1S/C2H2N4O8.K/c7-3(8)1(4(9)10)2(5(11)12)6(13)14;/h1-2H;/q;+1 |
InChIK : OPIFXMOERNZSOX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 532c51041b3c27f8 |
TotalMolweight : 249.156 |
Molweight : 210.058 |
MonoisotopicMass : 209.987266 |
CLogP : -4.712 |
CLogS : -1.306 |
H Acceptors : 12 |
TotalSurfaceArea : 133.18 |
Relative PSA : 0.91365 |
PolarSurfaceArea : 183.28 |
Druglikeness : -7.5218 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.77515 |
Molecular Complexity : 0.6553 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 10 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |