Chemical : (2-Carbamoyl-5-chlorophenyl)boronic acid
Casrn : 1313617-51-4 |
MolName : (2-Carbamoyl-5-chlorophenyl)boronic acid |
MolecularFormula : C7H7NO3BCl |
Smiles : NC(c(cc1)c(B(O)O)cc1Cl)=O |
InChI : InChI=1S/C7H7BClNO3/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,12-13H,(H2,10,11) |
InChIK : ANUCOOWCIFLMDP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 24be47d26299ce49 |
TotalMolweight : 199.401 |
Molweight : 199.401 |
MonoisotopicMass : 199.020751 |
CLogP : 1.0763 |
CLogS : 0.28 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 142.25 |
Relative PSA : 0.3832 |
PolarSurfaceArea : 83.55 |
Druglikeness : -11.523 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.53846 |
Molecula Flexibility : 0.47523 |
Molecular Complexity : 0.71045 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |