Chemical : Isoxazolium, 4-[2-[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1)
Casrn : 68516-61-0 |
MolName : Isoxazolium, 4-[2-[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1) |
MolecularFormula : I.C30H29N2O4S |
Smiles : CCN(C(C1(C)C)=CC=C(C(c2ccccc2)=[N+](C)O2)C2=O)c(cc2)c1cc2S(c1ccccc1)(=O)=O.[I-] |
InChI : InChI=1S/C30H29N2O4S.HI/c1-5-32-26-18-16-23(37(34,35)22-14-10-7-11-15-22)20-25(26)30(2,3)27(32)19-17-24-28(31(4)36-29(24)33)21-12-8-6-9-13-21;/h6-20H,5H2,1-4H3;1H/q+1;/p-1 |
InChIK : RBOAQJHVDJPEHQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 15e6327fd3e1bcf5 |
TotalMolweight : 640.536 |
Molweight : 513.636 |
MonoisotopicMass : 513.184803 |
CLogP : 4.4166 |
CLogS : -4.665 |
H Acceptors : 6 |
TotalSurfaceArea : 368.05 |
Relative PSA : 0.13577 |
PolarSurfaceArea : 75.07 |
Druglikeness : -6.1007 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.48649 |
Molecula Flexibility : 0.28298 |
Molecular Complexity : 0.93152 |
Fragments : 2 |
Non HAtoms : 37 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
2 Click to Load Molecule - Isoxazolium, 4-[2-[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1)
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