Chemical : (1,2-Dihydroacenaphthylen-3-yl)(4-methylphenyl)methanone
Casrn : 87969-68-4 |
MolName : (1,2-Dihydroacenaphthylen-3-yl)(4-methylphenyl)methanone |
MolecularFormula : C20H16O |
Smiles : Cc(cc1)ccc1C(c1c(CC2)c3c2cccc3cc1)=O |
InChI : InChI=1S/C20H16O/c1-13-5-7-16(8-6-13)20(21)18-12-10-15-4-2-3-14-9-11-17(18)19(14)15/h2-8,10,12H,9,11H2,1H3 |
InChIK : GFRXHKMDBOSUEC-UHFFFAOYSA-N |
CanonicalSyTyLFy : e4ff52e14f8ceb58 |
TotalMolweight : 272.346 |
Molweight : 272.346 |
MonoisotopicMass : 272.120115 |
CLogP : 4.8007 |
CLogS : -6.218 |
H Acceptors : 1 |
TotalSurfaceArea : 211.65 |
Relative PSA : 0.061611 |
PolarSurfaceArea : 17.07 |
Druglikeness : -2.3308 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.39372 |
Molecular Complexity : 0.82714 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |