Chemical : (2,3-Dichlorophenyl)(phenyl)methanone
Casrn : 189400-20-2 |
MolName : (2,3-Dichlorophenyl)(phenyl)methanone |
MolecularFormula : C13H8OCl2 |
Smiles : O=C(c1ccccc1)c1cccc(Cl)c1Cl |
InChI : InChI=1S/C13H8Cl2O/c14-11-8-4-7-10(12(11)15)13(16)9-5-2-1-3-6-9/h1-8H |
InChIK : RLUFBDIRFJGKLY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 177c6c79bb07b2ff |
TotalMolweight : 251.112 |
Molweight : 251.112 |
MonoisotopicMass : 249.995219 |
CLogP : 4.0016 |
CLogS : -5.188 |
H Acceptors : 1 |
TotalSurfaceArea : 181.61 |
Relative PSA : 0.071802 |
PolarSurfaceArea : 17.07 |
Druglikeness : -0.9853 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.53053 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |