Chemical : (2,6-Dimethylphenyl)(1H-imidazol-5-yl)methanol
Casrn : 78892-28-1 |
MolName : (2,6-Dimethylphenyl)(1H-imidazol-5-yl)methanol |
MolecularFormula : C12H14N2O |
Smiles : Cc1cccc(C)c1C(c1cnc[nH]1)O |
InChI : InChI=1S/C12H14N2O/c1-8-4-3-5-9(2)11(8)12(15)10-6-13-7-14-10/h3-7,12,15H,1-2H3,(H,13,14)/t12-/m0/s1 |
InChIK : OCHDQYRNWAVERA-LBPRGKRZSA-N |
CanonicalSyTyLFy : 2f9fdae50d40ef91 |
TotalMolweight : 202.256 |
Molweight : 202.256 |
MonoisotopicMass : 202.110613 |
CLogP : 1.6801 |
CLogS : -2.287 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 164.72 |
Relative PSA : 0.23106 |
PolarSurfaceArea : 48.91 |
Druglikeness : 1.2059 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.44017 |
Molecular Complexity : 0.66888 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |