Chemical : (2-Isopropyl-1,3-oxazol-4-yl)methanol
Casrn : 162740-03-6 |
MolName : (2-Isopropyl-1,3-oxazol-4-yl)methanol |
MolecularFormula : C7H11NO2 |
Smiles : CC(C)c1nc(CO)co1 |
InChI : InChI=1S/C7H11NO2/c1-5(2)7-8-6(3-9)4-10-7/h4-5,9H,3H2,1-2H3 |
InChIK : NCXGFKHNRCWGFO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9dff1d25a539ce27 |
TotalMolweight : 141.169 |
Molweight : 141.169 |
MonoisotopicMass : 141.078979 |
CLogP : 0.7652 |
CLogS : -1.128 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 118.84 |
Relative PSA : 0.32127 |
PolarSurfaceArea : 46.26 |
Druglikeness : 0.1745 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.54856 |
Molecular Complexity : 0.65917 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |