Chemical : (2,7-Diamino-9H-fluoren-9-ylidene)propanedinitrile
Casrn : 88066-47-1 |
MolName : (2,7-Diamino-9H-fluoren-9-ylidene)propanedinitrile |
MolecularFormula : C16H10N4 |
Smiles : Nc(cc1)cc2c1-c(ccc(N)c1)c1C2=C(C#N)C#N |
InChI : InChI=1S/C16H10N4/c17-7-9(8-18)16-14-5-10(19)1-3-12(14)13-4-2-11(20)6-15(13)16/h1-6H,19-20H2 |
InChIK : DXWZRPXLEXLSTD-UHFFFAOYSA-N |
CanonicalSyTyLFy : ae2d0333eaaa3fe0 |
TotalMolweight : 258.283 |
Molweight : 258.283 |
MonoisotopicMass : 258.090546 |
CLogP : 1.9275 |
CLogS : -5.301 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 202.9 |
Relative PSA : 0.28418 |
PolarSurfaceArea : 99.62 |
Druglikeness : -9.5408 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : twice activated DB; 1,1-dinitril |
Shape Index : 0.45 |
Molecular Complexity : 0.86986 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 9 |
Amines : 2 |
Aromatic Amines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |