Chemical : (2-Bromo-1,3-thiazol-4-yl)acetic acid
Casrn : 62557-07-7 |
MolName : (2-Bromo-1,3-thiazol-4-yl)acetic acid |
MolecularFormula : C5H4NO2BrS |
Smiles : OC(Cc1csc(Br)n1)=O |
InChI : InChI=1S/C5H4BrNO2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H,8,9) |
InChIK : XRFOEVFLFSRHLN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 97c99dcd3d342a4f |
TotalMolweight : 222.062 |
Molweight : 222.062 |
MonoisotopicMass : 220.91461 |
CLogP : 1.2468 |
CLogS : -2.054 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 124.45 |
Relative PSA : 0.46179 |
PolarSurfaceArea : 78.43 |
Druglikeness : -0.18609 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.63589 |
Molecular Complexity : 0.65917 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |