Chemical : (2,6-Dichlorophenyl)(1H-pyrrol-3-yl)methanone
Casrn : 893612-69-6 |
MolName : (2,6-Dichlorophenyl)(1H-pyrrol-3-yl)methanone |
MolecularFormula : C11H7NOCl2 |
Smiles : O=C(c1c[nH]cc1)c(c(Cl)ccc1)c1Cl |
InChI : InChI=1S/C11H7Cl2NO/c12-8-2-1-3-9(13)10(8)11(15)7-4-5-14-6-7/h1-6,14H |
InChIK : FLNZXANJCXCHQJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : b13549d123800a14 |
TotalMolweight : 240.089 |
Molweight : 240.089 |
MonoisotopicMass : 238.990468 |
CLogP : 2.7241 |
CLogS : -4.212 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 171.18 |
Relative PSA : 0.1579 |
PolarSurfaceArea : 32.86 |
Druglikeness : 0.97573 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.50055 |
Molecular Complexity : 0.74106 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |