Chemical : (2-Amino-5-bromophenyl)(thiophen-2-yl)methanone
Casrn : 612527-00-1 |
MolName : (2-Amino-5-bromophenyl)(thiophen-2-yl)methanone |
MolecularFormula : C11H8NOBrS |
Smiles : Nc(ccc(Br)c1)c1C(c1cccs1)=O |
InChI : InChI=1S/C11H8BrNOS/c12-7-3-4-9(13)8(6-7)11(14)10-2-1-5-15-10/h1-6H,13H2 |
InChIK : DIIWJWWQVOYGGE-UHFFFAOYSA-N |
CanonicalSyTyLFy : c0451162afda2f60 |
TotalMolweight : 282.161 |
Molweight : 282.161 |
MonoisotopicMass : 280.950995 |
CLogP : 2.7041 |
CLogS : -4.636 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 173.86 |
Relative PSA : 0.27994 |
PolarSurfaceArea : 71.33 |
Druglikeness : 0.41284 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.39484 |
Molecular Complexity : 0.73284 |
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 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |