Chemical : (2-Bromo-5-chlorophenyl)boronic acid
Casrn : 1217501-18-2 |
MolName : (2-Bromo-5-chlorophenyl)boronic acid |
MolecularFormula : C6H5O2BBrCl |
Smiles : OB(c(cc(cc1)Cl)c1Br)O |
InChI : InChI=1S/C6H5BBrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H |
InChIK : ZWWJWGKFUCVGFU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 44f23a429ff1e270 |
TotalMolweight : 235.272 |
Molweight : 235.272 |
MonoisotopicMass : 233.925448 |
CLogP : 2.7142 |
CLogS : -0.465 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 134.61 |
Relative PSA : 0.19464 |
PolarSurfaceArea : 40.46 |
Druglikeness : -14.874 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.54545 |
Molecula Flexibility : 0.32466 |
Molecular Complexity : 0.6993 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |