Chemical : (1E)-N'-tert-Butyl-2-chloro-N-(2,6-dichlorophenyl)prop-2-enimidamide--hydrogen chloride (1/1)
Casrn : 85802-06-8 |
MolName : (1E)-N'-tert-Butyl-2-chloro-N-(2,6-dichlorophenyl)prop-2-enimidamide--hydrogen chloride (1/1) |
MolecularFormula : C13H15N2Cl3.HCl |
Smiles : CC(C)(C)/N=C(\C(Cl)=C)/Nc(c(Cl)ccc1)c1Cl.Cl |
InChI : InChI=1S/C13H15Cl3N2.ClH/c1-8(14)12(18-13(2,3)4)17-11-9(15)6-5-7-10(11)16;/h5-7H,1H2,2-4H3,(H,17,18);1H |
InChIK : ZJBGJHULNPSQOL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4e48dfc0c16a7b01 |
TotalMolweight : 342.096 |
Molweight : 305.635 |
MonoisotopicMass : 304.030079 |
CLogP : 4.5784 |
CLogS : -5.173 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 223.89 |
Relative PSA : 0.1026 |
PolarSurfaceArea : 24.39 |
Druglikeness : -5.1525 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.51463 |
Molecular Complexity : 0.69862 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 5 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
2 Click to Load Molecule - (1E)-N'-tert-Butyl-2-chloro-N-(2,6-dichlorophenyl)prop-2-enimidamide--hydrogen chloride (1/1)
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