Chemical : (2-Chloro-6-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl hydrogen methylcarbonimidate
Casrn : 104030-16-2 |
MolName : (2-Chloro-6-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl hydrogen methylcarbonimidate |
MolecularFormula : C13H13N3O2ClF |
Smiles : Cn1c(C(c(c(F)ccc2)c2Cl)O/C(/O)=N\C)ncc1 |
InChI : InChI=1S/C13H13ClFN3O2/c1-16-13(19)20-11(12-17-6-7-18(12)2)10-8(14)4-3-5-9(10)15/h3-7,11H,1-2H3,(H,16,19)/t11-/m1/s1 |
InChIK : ZMZLAMBFSBUWHG-LLVKDONJSA-N |
CanonicalSyTyLFy : bb50f4d564a972e |
TotalMolweight : 297.716 |
Molweight : 297.716 |
MonoisotopicMass : 297.068032 |
CLogP : 2.0537 |
CLogS : -2.225 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 219.09 |
Relative PSA : 0.2394 |
PolarSurfaceArea : 59.64 |
Druglikeness : 0.77317 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.44827 |
Molecular Complexity : 0.83396 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
2 Click to Load Molecule - (2-Chloro-6-fluorophenyl)(1-methyl-1H-imidazol-2-yl)methyl hydrogen methylcarbonimidate
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