Chemical : (2-Sulfamoylphenyl)boronic acid
Casrn : 193753-37-6 |
MolName : (2-Sulfamoylphenyl)boronic acid |
MolecularFormula : C6H8NO4BS |
Smiles : NS(c1c(B(O)O)cccc1)(=O)=O |
InChI : InChI=1S/C6H8BNO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,(H2,8,11,12) |
InChIK : XFORZWBCSDBOGL-UHFFFAOYSA-N |
CanonicalSyTyLFy : cdd2b005fb18a68f |
TotalMolweight : 201.01 |
Molweight : 201.01 |
MonoisotopicMass : 201.026709 |
CLogP : 0.147 |
CLogS : 1.206 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 137.66 |
Relative PSA : 0.50886 |
PolarSurfaceArea : 109 |
Druglikeness : -10.724 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.46154 |
Molecula Flexibility : 0.41882 |
Molecular Complexity : 0.71508 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |