Chemical : (2-Amino-3,5-dichlorophenyl)(phenyl)methanone
Casrn : 5621-63-6 |
MolName : (2-Amino-3,5-dichlorophenyl)(phenyl)methanone |
MolecularFormula : C13H9NOCl2 |
Smiles : Nc(c(C(c1ccccc1)=O)cc(Cl)c1)c1Cl |
InChI : InChI=1S/C13H9Cl2NO/c14-9-6-10(12(16)11(15)7-9)13(17)8-4-2-1-3-5-8/h1-7H,16H2 |
InChIK : WSXPCBBBFNSXNG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9bd63a3542ac01d4 |
TotalMolweight : 266.126 |
Molweight : 266.126 |
MonoisotopicMass : 265.006118 |
CLogP : 3.3243 |
CLogS : -5.264 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 190.13 |
Relative PSA : 0.1489 |
PolarSurfaceArea : 43.09 |
Druglikeness : -0.77137 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.51396 |
Molecular Complexity : 0.73701 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |