Chemical : Palladium(2+) iodide--3-amino-2H-1-benzopyran-2-one (1/2/2)
Casrn : 76295-02-8 |
MolName : Palladium(2+) iodide--3-amino-2H-1-benzopyran-2-one (1/2/2) |
MolecularFormula : I.I.Pd.C9H7NO2.C9H7NO2 |
Smiles : NC1=Cc(cccc2)c2OC1=O.NC1=Cc(cccc2)c2OC1=O.[Pd+2].[I-].[I-] |
InChI : InChI=1S/2C9H7NO2.2HI.Pd/c2*10-7-5-6-3-1-2-4-8(6)12-9(7)11;;;/h2*1-5H,10H2;2*1H;/q;;;;+2/p-2 |
InChIK : SQADHXSCSXXFLR-UHFFFAOYSA-L |
CanonicalSyTyLFy : b1e32bde16418bc2 |
TotalMolweight : 682.539 |
Molweight : 161.16 |
MonoisotopicMass : 161.047679 |
CLogP : 0.5998 |
CLogS : -2.377 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 120.74 |
Relative PSA : 0.31729 |
PolarSurfaceArea : 52.32 |
Druglikeness : -6.3643 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.092164 |
Molecular Complexity : 0.72824 |
Fragments : 5 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |