Chemical : 6-Bromoimidazo[1,2-a]pyrazine-2-carboxylic acid
Casrn : 1000018-56-3 |
MolName : 6-Bromoimidazo[1,2-a]pyrazine-2-carboxylic acid |
MolecularFormula : C7H4N3O2Br |
Smiles : OC(c1cn(cc(nc2)Br)c2n1)=O |
InChI : InChI=1S/C7H4BrN3O2/c8-5-3-11-2-4(7(12)13)10-6(11)1-9-5/h1-3H,(H,12,13) |
InChIK : KEMAWFHELKESRS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 33eea672514db486 |
TotalMolweight : 242.032 |
Molweight : 242.032 |
MonoisotopicMass : 240.948688 |
CLogP : -0.2075 |
CLogS : -2.736 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 138.76 |
Relative PSA : 0.40379 |
PolarSurfaceArea : 67.49 |
Druglikeness : -0.39052 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.18874 |
Molecular Complexity : 0.72942 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 3 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |