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 |
|---|---|---|---|---|---|---|
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |