Chemical : (2-Acetamido-5-aminophenyl)boronic acid
Casrn : 136237-84-8 |
MolName : (2-Acetamido-5-aminophenyl)boronic acid |
MolecularFormula : C8H11N2O3B |
Smiles : CC(Nc(cc1)c(B(O)O)cc1N)=O |
InChI : InChI=1S/C8H11BN2O3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4,13-14H,10H2,1H3,(H,11,12) |
InChIK : GZPCXQOFTGPVJZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8fcf305d34299617 |
TotalMolweight : 193.997 |
Molweight : 193.997 |
MonoisotopicMass : 194.086273 |
CLogP : 0.4094 |
CLogS : 0.687 |
H Acceptors : 5 |
H Donors : 4 |
TotalSurfaceArea : 150.55 |
Relative PSA : 0.43819 |
PolarSurfaceArea : 95.58 |
Druglikeness : -10.537 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.57143 |
Molecula Flexibility : 0.37627 |
Molecular Complexity : 0.63634 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |