Chemical : (2-Amino-1H-benzimidazol-1-yl)(3,5-dichloro-2-methoxyphenyl)methanone
Casrn : 385416-70-6 |
MolName : (2-Amino-1H-benzimidazol-1-yl)(3,5-dichloro-2-methoxyphenyl)methanone |
MolecularFormula : C15H11N3O2Cl2 |
Smiles : COc(c(C(n1c(N)nc2c1cccc2)=O)cc(Cl)c1)c1Cl |
InChI : InChI=1S/C15H11Cl2N3O2/c1-22-13-9(6-8(16)7-10(13)17)14(21)20-12-5-3-2-4-11(12)19-15(20)18/h2-7H,1H3,(H2,18,19) |
InChIK : MBLGFKLWPPSHLW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 96c2734b1ce82089 |
TotalMolweight : 336.177 |
Molweight : 336.177 |
MonoisotopicMass : 335.022831 |
CLogP : 3.9801 |
CLogS : -5.819 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 234.95 |
Relative PSA : 0.23899 |
PolarSurfaceArea : 70.14 |
Druglikeness : 1.8671 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.45455 |
Molecula Flexibility : 0.48696 |
Molecular Complexity : 0.87275 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
2 Click to Load Molecule - (2-Amino-1H-benzimidazol-1-yl)(3,5-dichloro-2-methoxyphenyl)methanone
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