Chemical : (1E,1'E)-1,1'-[(2E,5E)-Hexane-2,5-diylidene]bis[2-(2,4-dinitrophenyl)hydrazine]
Casrn : 5842-69-3 |
MolName : (1E,1'E)-1,1'-[(2E,5E)-Hexane-2,5-diylidene]bis[2-(2,4-dinitrophenyl)hydrazine] |
MolecularFormula : C18H18N8O8 |
Smiles : C/C(/CC/C(/C)=N/Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O)=N\Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O |
InChI : InChI=1S/C18H18N8O8/c1-11(19-21-15-7-5-13(23(27)28)9-17(15)25(31)32)3-4-12(2)20-22-16-8-6-14(24(29)30)10-18(16)26(33)34/h5-10,21-22H,3-4H2,1-2H3 |
InChIK : IMOFTFATXDBNJA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 39e93701da503615 |
TotalMolweight : 474.389 |
Molweight : 474.389 |
MonoisotopicMass : 474.124762 |
CLogP : 3.4984 |
CLogS : -5.626 |
H Acceptors : 16 |
H Donors : 2 |
TotalSurfaceArea : 348.6 |
Relative PSA : 0.48084 |
PolarSurfaceArea : 232.06 |
Druglikeness : -6.469 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.58824 |
Molecula Flexibility : 0.4123 |
Molecular Complexity : 0.83354 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 17 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
2 Click to Load Molecule - (1E,1'E)-1,1'-[(2E,5E)-Hexane-2,5-diylidene]bis[2-(2,4-dinitrophenyl)hydrazine]
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|