Chemical : (1,4-Phenylene)bis[(4-methylphenyl)methanone]
Casrn : 61565-13-7 |
MolName : (1,4-Phenylene)bis[(4-methylphenyl)methanone] |
MolecularFormula : C22H18O2 |
Smiles : Cc(cc1)ccc1C(c(cc1)ccc1C(c1ccc(C)cc1)=O)=O |
InChI : InChI=1S/C22H18O2/c1-15-3-7-17(8-4-15)21(23)19-11-13-20(14-12-19)22(24)18-9-5-16(2)6-10-18/h3-14H,1-2H3 |
InChIK : PATGGWXAIDKGEG-UHFFFAOYSA-N |
CanonicalSyTyLFy : d94a83e83d581b0c |
TotalMolweight : 314.383 |
Molweight : 314.383 |
MonoisotopicMass : 314.13068 |
CLogP : 4.6074 |
CLogS : -6.504 |
H Acceptors : 2 |
TotalSurfaceArea : 252.8 |
Relative PSA : 0.10316 |
PolarSurfaceArea : 34.14 |
Druglikeness : -1.1727 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.51992 |
Molecular Complexity : 0.67785 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 2 |
Symmetricatoms : 15 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |