Chemical : (2-Aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone
Casrn : 147461-07-2 |
MolName : (2-Aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone |
MolecularFormula : C11H11N3O |
Smiles : Cn1c(C(c(cccc2)c2N)=O)ncc1 |
InChI : InChI=1S/C11H11N3O/c1-14-7-6-13-11(14)10(15)8-4-2-3-5-9(8)12/h2-7H,12H2,1H3 |
InChIK : RGKGUQXXXGLLEC-UHFFFAOYSA-N |
CanonicalSyTyLFy : b54005aa93d196d |
TotalMolweight : 201.228 |
Molweight : 201.228 |
MonoisotopicMass : 201.090212 |
CLogP : 0.2948 |
CLogS : -1.554 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 159.51 |
Relative PSA : 0.28932 |
PolarSurfaceArea : 60.91 |
Druglikeness : 2.7723 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.53046 |
Molecular Complexity : 0.67908 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |