Chemical : (2-Amino-3,5-dichlorophenyl)(2-chlorophenyl)methanone
Casrn : 84609-05-2 |
MolName : (2-Amino-3,5-dichlorophenyl)(2-chlorophenyl)methanone |
MolecularFormula : C13H8NOCl3 |
Smiles : Nc(c(C(c(cccc1)c1Cl)=O)cc(Cl)c1)c1Cl |
InChI : InChI=1S/C13H8Cl3NO/c14-7-5-9(12(17)11(16)6-7)13(18)8-3-1-2-4-10(8)15/h1-6H,17H2 |
InChIK : ASQMIPFHMSXPMB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5095c8a31764df91 |
TotalMolweight : 300.572 |
Molweight : 300.572 |
MonoisotopicMass : 298.967145 |
CLogP : 3.9303 |
CLogS : -6 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 205.55 |
Relative PSA : 0.13773 |
PolarSurfaceArea : 43.09 |
Druglikeness : -0.77137 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.54256 |
Molecular Complexity : 0.77181 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |