Chemical : (2-Bromophenyl)(3-methoxyphenyl)methanone
Casrn : 890098-06-3 |
MolName : (2-Bromophenyl)(3-methoxyphenyl)methanone |
MolecularFormula : C14H11O2Br |
Smiles : COc1cccc(C(c(cccc2)c2Br)=O)c1 |
InChI : InChI=1S/C14H11BrO2/c1-17-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15/h2-9H,1H3 |
InChIK : AAUVINRQDBZIKT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 15d43301e7ff416e |
TotalMolweight : 291.143 |
Molweight : 291.143 |
MonoisotopicMass : 289.994241 |
CLogP : 3.4448 |
CLogS : -4.568 |
H Acceptors : 2 |
TotalSurfaceArea : 191.66 |
Relative PSA : 0.12021 |
PolarSurfaceArea : 26.3 |
Druglikeness : -2.7827 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.54557 |
Molecular Complexity : 0.70798 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |