Chemical : (2-Amino-4-chlorophenyl)boronic acid
Casrn : 948592-74-3 |
MolName : (2-Amino-4-chlorophenyl)boronic acid |
MolecularFormula : C6H7NO2BCl |
Smiles : Nc1c(B(O)O)ccc(Cl)c1 |
InChI : InChI=1S/C6H7BClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H,9H2 |
InChIK : DZHUKKXYYYMRGI-UHFFFAOYSA-N |
CanonicalSyTyLFy : ef05f1f0b5638d55 |
TotalMolweight : 171.391 |
Molweight : 171.391 |
MonoisotopicMass : 171.025836 |
CLogP : 1.3117 |
CLogS : 0.293 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 124.5 |
Relative PSA : 0.33309 |
PolarSurfaceArea : 66.48 |
Druglikeness : -12.722 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.63636 |
Molecula Flexibility : 0.32466 |
Molecular Complexity : 0.69315 |
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 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |