Chemical : Magnesium--porphyrin (1/1)
Casrn : 13007-95-9 |
MolName : Magnesium--porphyrin (1/1) |
MolecularFormula : Mg.C20H14N4 |
Smiles : c1c(/C=C(/C=C2)\N/C2=C\C(C=C2)=N/C2=C\C(C=C2)=N/C2=C2)[nH]c2c1.[Mg] |
InChI : InChI=1S/C20H14N4.Mg.2H/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;;;/h1-12,21-22H;;; |
InChIK : VAKNUPURJLTAII-UHFFFAOYSA-N |
CanonicalSyTyLFy : f3556624cac28b4d |
TotalMolweight : 334.664 |
Molweight : 310.359 |
MonoisotopicMass : 310.121846 |
CLogP : 2.0506 |
CLogS : -4.341 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 244.57 |
Relative PSA : 0.19818 |
PolarSurfaceArea : 52.54 |
Druglikeness : 0.975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41667 |
Molecula Flexibility : 0.10468 |
Molecular Complexity : 0.82757 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rings Closures : 5 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |