Chemical : Potassium fluoride--boric acid (1/1/1)
Casrn : 77816-14-9 |
MolName : Potassium fluoride--boric acid (1/1/1) |
MolecularFormula : K.F.H3O3B |
Smiles : OB(O)O.[F-].[K+] |
InChI : InChI=1S/BH3O3.FH.K/c2-1(3)4;;/h2-4H;1H;/q;;+1/p-1 |
InChIK : JCHAIVYJIITKPH-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5632e7dfb58de63f |
TotalMolweight : 119.928 |
Molweight : 61.8318 |
MonoisotopicMass : 62.017525 |
CLogS : 3.28 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 47.15 |
Relative PSA : 0.83351 |
PolarSurfaceArea : 60.69 |
Druglikeness : -8.4175 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.75 |
Fragments : 3 |
Non HAtoms : 4 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |