Chemical : (2-Hydroxy-4-methoxyphenyl)(4-hydroxyphenyl)methanone
Casrn : 33257-86-2 |
MolName : (2-Hydroxy-4-methoxyphenyl)(4-hydroxyphenyl)methanone |
MolecularFormula : C14H12O4 |
Smiles : COc(cc1)cc(O)c1C(c(cc1)ccc1O)=O |
InChI : InChI=1S/C14H12O4/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,15-16H,1H3 |
InChIK : IIKRDUUGDIYQTL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 906f76ed0d83a570 |
TotalMolweight : 244.245 |
Molweight : 244.245 |
MonoisotopicMass : 244.07356 |
CLogP : 2.0282 |
CLogS : -3.142 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 185.73 |
Relative PSA : 0.26512 |
PolarSurfaceArea : 66.76 |
Druglikeness : -0.94415 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.54667 |
Molecular Complexity : 0.64597 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |