Chemical : (2,5-Dichlorophenyl)(pyridin-3-yl)methanone
Casrn : 62247-02-3 |
MolName : (2,5-Dichlorophenyl)(pyridin-3-yl)methanone |
MolecularFormula : C12H7NOCl2 |
Smiles : O=C(c1cnccc1)c(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C12H7Cl2NO/c13-9-3-4-11(14)10(6-9)12(16)8-2-1-5-15-7-8/h1-7H |
InChIK : BLNDOFZULNEYPR-UHFFFAOYSA-N |
CanonicalSyTyLFy : c285407c5f673ea9 |
TotalMolweight : 252.1 |
Molweight : 252.1 |
MonoisotopicMass : 250.990468 |
CLogP : 3.0007 |
CLogS : -4.393 |
H Acceptors : 2 |
TotalSurfaceArea : 180.37 |
Relative PSA : 0.13312 |
PolarSurfaceArea : 29.96 |
Druglikeness : -0.7575 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.53053 |
Molecular Complexity : 0.7268 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |