Chemical : (2,4-Dimethoxyphenyl)[3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
Casrn : 54305-71-4 |
MolName : (2,4-Dimethoxyphenyl)[3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone |
MolecularFormula : C19H20O6 |
Smiles : COc(cc1)cc(OC)c1C(C1OC1c(cc1)cc(OC)c1OC)=O |
InChI : InChI=1S/C19H20O6/c1-21-12-6-7-13(15(10-12)23-3)17(20)19-18(25-19)11-5-8-14(22-2)16(9-11)24-4/h5-10,18-19H,1-4H3 |
InChIK : FDHCJJDIQOEHCE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 93fa596076c7b65b |
TotalMolweight : 344.362 |
Molweight : 344.362 |
MonoisotopicMass : 344.12599 |
CLogP : 1.9765 |
CLogS : -3.311 |
H Acceptors : 6 |
TotalSurfaceArea : 268.96 |
Relative PSA : 0.26283 |
PolarSurfaceArea : 66.52 |
Druglikeness : 0.33148 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.6 |
Molecula Flexibility : 0.45919 |
Molecular Complexity : 0.82225 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
2 Click to Load Molecule - (2,4-Dimethoxyphenyl)[3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
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