Chemical : (1H-Imidazol-5-yl)(4-methoxyphenyl)methanone
Casrn : 5535-81-9 |
MolName : (1H-Imidazol-5-yl)(4-methoxyphenyl)methanone |
MolecularFormula : C11H10N2O2 |
Smiles : COc(cc1)ccc1C(c1cnc[nH]1)=O |
InChI : InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)11(14)10-6-12-7-13-10/h2-7H,1H3,(H,12,13) |
InChIK : RQEVOUAOUXHESN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 82598a2ce8d014ac |
TotalMolweight : 202.212 |
Molweight : 202.212 |
MonoisotopicMass : 202.074228 |
CLogP : 0.9338 |
CLogS : -2.573 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 161.36 |
Relative PSA : 0.29747 |
PolarSurfaceArea : 54.98 |
Druglikeness : 1.7628 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52195 |
Molecular Complexity : 0.61678 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |