Chemical : Magnesium bis(4-aminobenzoate)
Casrn : 14926-08-0 |
MolName : Magnesium bis(4-aminobenzoate) |
MolecularFormula : Mg.C7H6NO2.C7H6NO2 |
Smiles : Nc(cc1)ccc1C([O-])=O.Nc(cc1)ccc1C([O-])=O.[Mg+2] |
InChI : InChI=1S/2C7H7NO2.Mg/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4H,8H2,(H,9,10);/q;;+2/p-2 |
InChIK : OTVYDGYIWXTHKT-UHFFFAOYSA-L |
CanonicalSyTyLFy : 5e872d655e25e7c6 |
TotalMolweight : 296.564 |
Molweight : 136.13 |
MonoisotopicMass : 136.039854 |
CLogP : -1.6086 |
CLogS : -1.705 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 107.06 |
Relative PSA : 0.39781 |
PolarSurfaceArea : 66.15 |
Druglikeness : -1.2331 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.36305 |
Molecular Complexity : 0.57807 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |