Chemical : 3,3'-Dimethoxy-N~4~,N~4'~-dioxo[1,1'-biphenyl]-4,4'-dicarbohydrazonic acid--potassium (1/2)
Casrn : 85650-46-0 |
MolName : 3,3'-Dimethoxy-N~4~,N~4'~-dioxo[1,1'-biphenyl]-4,4'-dicarbohydrazonic acid--potassium (1/2) |
MolecularFormula : K.K.C16H14N4O6 |
Smiles : COc(cc(cc1)-c(cc2)cc(OC)c2C(O)=NN=O)c1C(O)=NN=O.[K].[K] |
InChI : InChI=1S/C16H14N4O6.2K.2H/c1-25-13-7-9(3-5-11(13)15(21)17-19-23)10-4-6-12(14(8-10)26-2)16(22)18-20-24;;;;/h3-8H,1-2H3,(H,17,21,23)(H,18,22,24);;;; |
InChIK : NNXXCCUBPFUTRA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 475044e1e04a2fad |
TotalMolweight : 436.505 |
Molweight : 358.309 |
MonoisotopicMass : 358.091336 |
CLogP : 4.783 |
CLogS : -4.224 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 271.78 |
Relative PSA : 0.43535 |
PolarSurfaceArea : 142.5 |
Druglikeness : -0.89203 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : nitroso |
Shape Index : 0.61538 |
Molecula Flexibility : 0.44847 |
Molecular Complexity : 0.80998 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 13 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
2 Click to Load Molecule - 3,3'-Dimethoxy-N~4~,N~4'~-dioxo[1,1'-biphenyl]-4,4'-dicarbohydrazonic acid--potassium (1/2)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|