Chemical : Manganese dipyridoxal diphosphate
Casrn : 118248-94-5 |
MolName : Manganese dipyridoxal diphosphate |
MolecularFormula : Mn.C22H24N4O14P2 |
Smiles : Cc1ncc(COP([O-])([O-])=O)c(CN(CCN(CC([O-])=O)Cc2c(COP([O-])([O-])=O)cnc(C)c2[O-])CC([O-])=O)c1[O-].[Mn+2] |
InChI : InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-8 |
InChIK : QDQFSBKXQQZVTB-UHFFFAOYSA-F |
CanonicalSyTyLFy : c8f177c1b3a45707 |
TotalMolweight : 685.333 |
Molweight : 630.395 |
MonoisotopicMass : 630.07643 |
CLogP : -23.445 |
CLogS : 3.412 |
H Acceptors : 18 |
TotalSurfaceArea : 449.02 |
Relative PSA : 0.49753 |
PolarSurfaceArea : 323.1 |
Druglikeness : -31.083 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.69183 |
Molecular Complexity : 0.87805 |
Fragments : 2 |
Non HAtoms : 42 |
NonCHAtoms : 20 |
Electronegative Atoms : 20 |
Rotatable Bond : 17 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 24 |
Symmetricatoms : 22 |
Amines : 2 |
AlkylAmines : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
AcidicOxygens : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |