Chemical : (2,4-Dibromo-5-methoxyphenyl)boronic acid
Casrn : 89677-46-3 |
MolName : (2,4-Dibromo-5-methoxyphenyl)boronic acid |
MolecularFormula : C7H7O3BBr2 |
Smiles : COc(cc(B(O)O)c(Br)c1)c1Br |
InChI : InChI=1S/C7H7BBr2O3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,11-12H,1H3 |
InChIK : GOAYGALQWXVCFY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7a8191c99e0f82ae |
TotalMolweight : 309.749 |
Molweight : 309.749 |
MonoisotopicMass : 307.885497 |
CLogP : 2.7634 |
CLogS : -0.581 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 160.08 |
Relative PSA : 0.22614 |
PolarSurfaceArea : 49.69 |
Druglikeness : -14.825 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.53846 |
Molecula Flexibility : 0.27976 |
Molecular Complexity : 0.71508 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |