Chemical : (2,2'-Bianthra(2,1-d)thiazole)-6,6',11,11'-tetraone
Casrn : 12-3-6451 |
MolName : (2,2'-Bianthra(2,1-d)thiazole)-6,6',11,11'-tetraone |
MolecularFormula : C30H12N2O4S2 |
Smiles : O=C(c1c2cccc1)c(ccc1c3sc(-c(sc4c5C(c6c7cccc6)=O)nc4ccc5C7=O)n1)c3C2=O |
InChI : InChI=1S/C30H12N2O4S2/c33-23-13-5-1-3-7-15(13)25(35)21-17(23)9-11-19-27(21)37-29(31-19)30-32-20-12-10-18-22(28(20)38-30)26(36)16-8-4-2-6-14(16)24(18)34/h1-12H |
InChIK : VYPILCHHNHVAAE-UHFFFAOYSA-N |
CanonicalSyTyLFy : f385e7a675904d70 |
TotalMolweight : 528.567 |
Molweight : 528.567 |
MonoisotopicMass : 528.023848 |
CLogP : 6.4124 |
CLogS : -8.88 |
H Acceptors : 6 |
TotalSurfaceArea : 355.14 |
Relative PSA : 0.32331 |
PolarSurfaceArea : 150.54 |
Druglikeness : 1.195 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.012801 |
Molecular Complexity : 1.0459 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 1 |
Rings Closures : 8 |
Small Rings : 8 |
Aromatic Rings : 6 |
Aromatic Atoms : 30 |
Symmetricatoms : 19 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |