Chemical : (10-oxophenanthren-9(10h)-ylidene)malononitrile
Casrn : 14619-80-8 |
MolName : (10-oxophenanthren-9(10h)-ylidene)malononitrile |
MolecularFormula : C17H8N2O |
Smiles : N#CC(C#N)=C(c(cccc1)c1-c1c2cccc1)C2=O |
InChI : InChI=1S/C17H8N2O/c18-9-11(10-19)16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17(16)20/h1-8H |
InChIK : ISIYKQBWIHJRRG-UHFFFAOYSA-N |
CanonicalSyTyLFy : bb57dc6a9c731be9 |
TotalMolweight : 256.264 |
Molweight : 256.264 |
MonoisotopicMass : 256.063663 |
CLogP : 2.7188 |
CLogS : -4.989 |
H Acceptors : 3 |
TotalSurfaceArea : 203.61 |
Relative PSA : 0.19724 |
PolarSurfaceArea : 64.65 |
Druglikeness : -8.1984 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; 1,1-dinitril |
Shape Index : 0.45 |
Molecula Flexibility : 0.076519 |
Molecular Complexity : 0.88809 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |