Chemical : 7237-24-3
Casrn : 7237-24-3 |
MolName : 7237-24-3 |
MolecularFormula : Mg.C4H8O.C4H8O.C36H41N2.C8H5 |
Smiles : CC(C)c1cccc(C(C)C)c1[N-]C(c1c(c2ccc3)c3ccc1)=C2Nc1c(C(C)C)cccc1C(C)C.[C-]#Cc1ccccc1.C1COCC1.C1COCC1.[Mg+2] |
InChI : InChI=1S/C36H41N2.C8H5.2C4H8O.Mg/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8;1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;/h9-24,37H,1-8H3;3-7H;2*1-4H2;/q2*-1;;;+2 |
InChIK : NKHQCTIICKWNSK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1cd1af6304987426 |
TotalMolweight : 771.381 |
Molweight : 501.736 |
MonoisotopicMass : 501.326973 |
CLogP : 10.413 |
CLogS : -9.82 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 396.34 |
Relative PSA : 0.028915 |
PolarSurfaceArea : 12.03 |
Druglikeness : 0.1122 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.31579 |
Molecula Flexibility : 0.37594 |
Molecular Complexity : 0.91361 |
Fragments : 5 |
Non HAtoms : 38 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 14 |
Symmetricatoms : 12 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |