Chemical : Potassium (2-carbamoylphenyl)(trifluoro)borate(1-)
Casrn : 850623-70-0 |
MolName : Potassium (2-carbamoylphenyl)(trifluoro)borate(1-) |
MolecularFormula : K.C7H6NOBF3 |
Smiles : NC(c1c([B-](F)(F)F)cccc1)=O.[K+] |
InChI : InChI=1S/C7H6BF3NO.K/c9-8(10,11)6-4-2-1-3-5(6)7(12)13;/h1-4H,(H2,12,13);/q-1;+1 |
InChIK : LMAQXOAAOPKOAK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 52ec18f28f251d4e |
TotalMolweight : 227.034 |
Molweight : 187.936 |
MonoisotopicMass : 188.049453 |
CLogP : 0.4703 |
CLogS : -1.524 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 132.12 |
Relative PSA : 0.21427 |
PolarSurfaceArea : 43.09 |
Druglikeness : -11.61 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.46154 |
Molecula Flexibility : 0.56152 |
Molecular Complexity : 0.73847 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |