Chemical : PUBCHEM_53249461
Casrn : 261356-49-4 |
MolName : PUBCHEM_53249461 |
MolecularFormula : K.K.K.K.K.K.K.K.CNO2B.CNO2B.CNO2B.CNO2B |
Smiles : N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].N#CB([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+] |
InChI : InChI=1S/4CBNO2.8K/c4*3-1-2(4)5;;;;;;;;/q4*-2;8*+1 |
InChIK : DAVQZDBORZAEAM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7b3ac03a62c93537 |
TotalMolweight : 588.092 |
Molweight : 68.827 |
MonoisotopicMass : 69.002209 |
CLogP : -0.2778 |
CLogS : 2.373 |
H Acceptors : 3 |
TotalSurfaceArea : 64.87 |
Relative PSA : 0.6493 |
PolarSurfaceArea : 69.91 |
Druglikeness : -10.405 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.8 |
Molecular Complexity : 0.69315 |
Fragments : 12 |
Non HAtoms : 5 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |