Chemical : (1H-Benzotriazol-1-yl)[bis(dimethylamino)methylidene]oxidanium
Casrn : 94790-37-1 |
MolName : (1H-Benzotriazol-1-yl)[bis(dimethylamino)methylidene]oxidanium |
MolecularFormula : C11H16N5O |
Smiles : CN(C)C(N(C)C)=[O+]n1nnc2c1cccc2 |
InChI : InChI=1S/C11H16N5O/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1 |
InChIK : CLZISMQKJZCZDN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2a0033b101e950 |
TotalMolweight : 234.282 |
Molweight : 234.282 |
MonoisotopicMass : 234.135485 |
CLogP : 1.2132 |
CLogS : -2.227 |
H Acceptors : 6 |
TotalSurfaceArea : 175.68 |
Relative PSA : 0.20441 |
PolarSurfaceArea : 37.19 |
Druglikeness : -10.491 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.41252 |
Molecular Complexity : 0.70898 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |