Chemical : PUBCHEM_24198433
Casrn : 69550-10-3 |
MolName : PUBCHEM_24198433 |
MolecularFormula : Mg.C6H3N2O5.C6H9N2O5.C5H10N.C5H10N |
Smiles : [O-]C(CCC(C1)[N+]([O-])=O)C1[N+]([O-])=O.[O-]c(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O.C1CC[N-]CC1.C1CC[N-]CC1.[Mg+2] |
InChI : InChI=1S/C6H9N2O5.C6H4N2O5.2C5H10N.Mg/c2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;2*1-2-4-6-5-3-1;/h4-6H,1-3H2;1-3,9H;2*1-5H2;/q-1;;2*-1;+2/p-1 |
InChIK : ZHULRRMAODQTFM-UHFFFAOYSA-M |
CanonicalSyTyLFy : c5cfd5646d1b7e42 |
TotalMolweight : 564.833 |
Molweight : 183.099 |
MonoisotopicMass : 183.004198 |
CLogP : -2.1073 |
CLogS : -2.24 |
H Acceptors : 7 |
TotalSurfaceArea : 128.13 |
Relative PSA : 0.58628 |
PolarSurfaceArea : 114.7 |
Druglikeness : -7.5665 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.53846 |
Molecula Flexibility : 0.46766 |
Molecular Complexity : 0.72397 |
Fragments : 5 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |