Chemical : (2-Oxido-1,2,5-oxadiazole-3,4-diyl)bis(1-benzothien-3-ylmethanone)
Casrn : 7146-33-0 |
MolName : (2-Oxido-1,2,5-oxadiazole-3,4-diyl)bis(1-benzothien-3-ylmethanone) |
MolecularFormula : C20H10N2O4S2 |
Smiles : [O-][n+]1c(C(c2csc3c2cccc3)=O)c(C(c2csc3c2cccc3)=O)no1 |
InChI : InChI=1S/C20H10N2O4S2/c23-19(13-9-27-15-7-3-1-5-11(13)15)17-18(22(25)26-21-17)20(24)14-10-28-16-8-4-2-6-12(14)16/h1-10H |
InChIK : VGVCAZDGILAXDP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 857b1916f9d4e46a |
TotalMolweight : 406.441 |
Molweight : 406.441 |
MonoisotopicMass : 406.008198 |
CLogP : 4.1939 |
CLogS : -7.912 |
H Acceptors : 6 |
TotalSurfaceArea : 279.86 |
Relative PSA : 0.37926 |
PolarSurfaceArea : 142.11 |
Druglikeness : 0.84103 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.31614 |
Molecular Complexity : 0.9381 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 23 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - (2-Oxido-1,2,5-oxadiazole-3,4-diyl)bis(1-benzothien-3-ylmethanone)
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