Chemical : (2-Bromo-4-methoxyphenyl)(2,5-dimethylphenyl)methanone
Casrn : 89651-82-1 |
MolName : (2-Bromo-4-methoxyphenyl)(2,5-dimethylphenyl)methanone |
MolecularFormula : C16H15O2Br |
Smiles : Cc1cc(C(c(ccc(OC)c2)c2Br)=O)c(C)cc1 |
InChI : InChI=1S/C16H15BrO2/c1-10-4-5-11(2)14(8-10)16(18)13-7-6-12(19-3)9-15(13)17/h4-9H,1-3H3 |
InChIK : RKYWTNJLMJZFTR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 464b9ea2924ad59b |
TotalMolweight : 319.197 |
Molweight : 319.197 |
MonoisotopicMass : 318.025541 |
CLogP : 4.1326 |
CLogS : -5.256 |
H Acceptors : 2 |
TotalSurfaceArea : 216.18 |
Relative PSA : 0.10658 |
PolarSurfaceArea : 26.3 |
Druglikeness : -2.8216 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57895 |
Molecula Flexibility : 0.55808 |
Molecular Complexity : 0.77749 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |