Chemical : (2,3-Dimethylphenyl)(3-methoxyphenyl)methanone
Casrn : 750633-69-3 |
MolName : (2,3-Dimethylphenyl)(3-methoxyphenyl)methanone |
MolecularFormula : C16H16O2 |
Smiles : Cc1cccc(C(c2cc(OC)ccc2)=O)c1C |
InChI : InChI=1S/C16H16O2/c1-11-6-4-9-15(12(11)2)16(17)13-7-5-8-14(10-13)18-3/h4-10H,1-3H3 |
InChIK : MYDHKVSTQWMHSX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 568f63359d3f6350 |
TotalMolweight : 240.301 |
Molweight : 240.301 |
MonoisotopicMass : 240.11503 |
CLogP : 3.4074 |
CLogS : -4.422 |
H Acceptors : 2 |
TotalSurfaceArea : 197.55 |
Relative PSA : 0.11663 |
PolarSurfaceArea : 26.3 |
Druglikeness : -1.0316 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.54481 |
Molecular Complexity : 0.69536 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |