Chemical : (2-Aminophenyl)boronic acid--sulfuric acid (2/1)
Casrn : 390773-11-2 |
MolName : (2-Aminophenyl)boronic acid--sulfuric acid (2/1) |
MolecularFormula : H2O4S.C6H8NO2B.C6H8NO2B |
Smiles : Nc1c(B(O)O)cccc1.Nc1c(B(O)O)cccc1.OS(O)(=O)=O |
InChI : InChI=1S/2C6H8BNO2.H2O4S/c2*8-6-4-2-1-3-5(6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4) |
InChIK : BXLKNHLZIIABTO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9dbe6b3a28d47fee |
TotalMolweight : 371.969 |
Molweight : 136.946 |
MonoisotopicMass : 137.064809 |
CLogP : 0.7057 |
CLogS : 1.029 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 109.08 |
Relative PSA : 0.38018 |
PolarSurfaceArea : 66.48 |
Druglikeness : -15.028 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.6 |
Molecula Flexibility : 0.34632 |
Molecular Complexity : 0.65162 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |