Chemical : (2-Azidoethyl)(but-1-en-1-yl)propanedinitrile
Casrn : 649759-76-2 |
MolName : (2-Azidoethyl)(but-1-en-1-yl)propanedinitrile |
MolecularFormula : C9H11N5 |
Smiles : CCC=CC(CCN=[N+]=[N-])(C#N)C#N |
InChI : InChI=1S/C9H11N5/c1-2-3-4-9(7-10,8-11)5-6-13-14-12/h3-4H,2,5-6H2,1H3 |
InChIK : GBWTZUSUCXVTKQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : cc5e90b9ab1389b5 |
TotalMolweight : 189.221 |
Molweight : 189.221 |
MonoisotopicMass : 189.101445 |
CLogP : 1.5771 |
CLogS : -2.563 |
H Acceptors : 5 |
TotalSurfaceArea : 178.01 |
Relative PSA : 0.3624 |
PolarSurfaceArea : 73.54 |
Druglikeness : -10.246 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 1,1-dinitrile |
Shape Index : 0.71429 |
Molecula Flexibility : 0.70478 |
Molecular Complexity : 0.52968 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |