Chemical : (1E)-N-Benzyl-N-[2-(dimethylamino)ethyl]-N'-phenylethanimidamide--2,4,6-trinitrophenol (1/1)
Casrn : 6962-63-6 |
MolName : (1E)-N-Benzyl-N-[2-(dimethylamino)ethyl]-N'-phenylethanimidamide--2,4,6-trinitrophenol (1/1) |
MolecularFormula : C6H3N3O7.C19H25N3 |
Smiles : C/C(/N(CCN(C)C)Cc1ccccc1)=N\c1ccccc1.[O-][N+](c(cc1[N+]([O-])=O)cc([N+]([O-])=O)c1O)=O |
InChI : InChI=1S/C19H25N3.C6H3N3O7/c1-17(20-19-12-8-5-9-13-19)22(15-14-21(2)3)16-18-10-6-4-7-11-18;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-13H,14-16H2,1-3H3;1-2,10H |
InChIK : YSEODGJFCXKZFP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3ed9fe2a58c41bc2 |
TotalMolweight : 524.532 |
Molweight : 295.429 |
MonoisotopicMass : 295.204847 |
CLogP : 2.4795 |
CLogS : -2.053 |
H Acceptors : 3 |
TotalSurfaceArea : 254.65 |
Relative PSA : 0.073081 |
PolarSurfaceArea : 18.84 |
Druglikeness : 5.4462 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.61747 |
Molecular Complexity : 0.62421 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
2 Click to Load Molecule - (1E)-N-Benzyl-N-[2-(dimethylamino)ethyl]-N'-phenylethanimidamide--2,4,6-trinitrophenol (1/1)
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