Chemical : Potassium 4-nitro-2-oxidophenyl sulfate--water (2/1/2)
Casrn : 14528-64-4 |
MolName : Potassium 4-nitro-2-oxidophenyl sulfate--water (2/1/2) |
MolecularFormula : K.K.C6H3NO7S.H2O.H2O |
Smiles : [O-]c(cc(cc1)[N+]([O-])=O)c1OS([O-])(=O)=O.O.O.[K+].[K+] |
InChI : InChI=1S/C6H5NO7S.2K.2H2O/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13;;;;/h1-3,8H,(H,11,12,13);;;2*1H2/q;2*+1;;/p-2 |
InChIK : ZIAQNWGTQNXFHV-UHFFFAOYSA-L |
CanonicalSyTyLFy : 24cbbec86a092e1 |
TotalMolweight : 347.382 |
Molweight : 233.156 |
MonoisotopicMass : 232.963024 |
CLogP : -4.395 |
CLogS : -0.808 |
H Acceptors : 8 |
TotalSurfaceArea : 150.57 |
Relative PSA : 0.64794 |
PolarSurfaceArea : 143.69 |
Druglikeness : -12.553 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
Molecula Flexibility : 0.5451 |
Molecular Complexity : 0.655 |
Fragments : 5 |
Non HAtoms : 15 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |