Chemical : Carbamodithioic acid, 1,2-ethanediylbis-, manganese complex
Casrn : 61869-27-0 |
MolName : Carbamodithioic acid, 1,2-ethanediylbis-, manganese complex |
MolecularFormula : Mn.C4H6N2S4.C10H7N3S |
Smiles : [S-]C(NCCNC([S-])=S)=S.c1c(-c2nc(cccc3)c3[nH]2)ncs1.[Mn+2] |
InChI : InChI=1S/C10H7N3S.C4H8N2S4.Mn/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9;7-3(8)5-1-2-6-4(9)10;/h1-6H,(H,12,13);1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2 |
InChIK : HZHNKMOZUHPPHK-UHFFFAOYSA-L |
CanonicalSyTyLFy : da68545bc8ed6809 |
TotalMolweight : 466.56 |
Molweight : 201.253 |
MonoisotopicMass : 201.036067 |
CLogP : 1.7705 |
CLogS : -2.657 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 150.65 |
Relative PSA : 0.37365 |
PolarSurfaceArea : 69.81 |
Druglikeness : 0.86199 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.27453 |
Molecular Complexity : 0.71194 |
Fragments : 3 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Aromatic Nitrogens : 3 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |