Chemical : (2,3,6,7-Tetranitro-9H-fluoren-9-ylidene)propanedinitrile
Casrn : 89837-60-5 |
MolName : (2,3,6,7-Tetranitro-9H-fluoren-9-ylidene)propanedinitrile |
MolecularFormula : C16H4N6O8 |
Smiles : N#CC(C#N)=C(c(cc(c([N+]([O-])=O)c1)[N+]([O-])=O)c1-c1c2)c1cc([N+]([O-])=O)c2[N+]([O-])=O |
InChI : InChI=1S/C16H4N6O8/c17-5-7(6-18)16-10-3-14(21(27)28)12(19(23)24)1-8(10)9-2-13(20(25)26)15(22(29)30)4-11(9)16/h1-4H |
InChIK : ZDBMCXZJHNWCBD-UHFFFAOYSA-N |
CanonicalSyTyLFy : cdb5972fbb2810d4 |
TotalMolweight : 408.242 |
Molweight : 408.242 |
MonoisotopicMass : 408.009064 |
CLogP : -0.4043 |
CLogS : -6.989 |
H Acceptors : 14 |
TotalSurfaceArea : 280.54 |
Relative PSA : 0.53041 |
PolarSurfaceArea : 230.86 |
Druglikeness : -14.719 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nit |
Shape Index : 0.36667 |
Molecula Flexibility : 0.30104 |
Molecular Complexity : 0.99077 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |