Chemical : Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
Casrn : 70942-37-9 |
MolName : Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1) |
MolecularFormula : I.C27H31N2O4SSe |
Smiles : CCC(C=C1[Se]c(ccc(OC)c2)c2N1CC)=Cc1[n+](CCC(O)=O)c(cc(C)c(OC)c2)c2s1.[I-] |
InChI : InChI=1S/C27H30N2O4SSe.HI/c1-6-18(14-26-28(7-2)21-15-19(32-4)8-9-24(21)35-26)13-25-29(11-10-27(30)31)20-12-17(3)22(33-5)16-23(20)34-25;/h8-9,12-16H,6-7,10-11H2,1-5H3;1H |
InChIK : FZYYHYJVNLNLSV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9a6e8fead7845caf |
TotalMolweight : 685.479 |
Molweight : 558.579 |
MonoisotopicMass : 559.116973 |
CLogP : 2.2575 |
CLogS : -5.724 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 367.52 |
Relative PSA : 0.19811 |
PolarSurfaceArea : 91.12 |
Druglikeness : -0.37689 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium; unwanted atom |
Shape Index : 0.48571 |
Molecula Flexibility : 0.38209 |
Molecular Complexity : 0.93505 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 9 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 13 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
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