Chemical : (1H-Benzimidazole-1,2-diyl)dimethanol
Casrn : 58566-88-4 |
MolName : (1H-Benzimidazole-1,2-diyl)dimethanol |
MolecularFormula : C9H10N2O2 |
Smiles : OCc1nc(cccc2)c2n1CO |
InChI : InChI=1S/C9H10N2O2/c12-5-9-10-7-3-1-2-4-8(7)11(9)6-13/h1-4,12-13H,5-6H2 |
InChIK : VLPPYUBDYULUSH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 36713fd7b8d95ec7 |
TotalMolweight : 178.19 |
Molweight : 178.19 |
MonoisotopicMass : 178.074228 |
CLogP : 0.6127 |
CLogS : -0.684 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 136.04 |
Relative PSA : 0.32373 |
PolarSurfaceArea : 58.28 |
Druglikeness : 0.60663 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : formaldehyde aduct |
Shape Index : 0.53846 |
Molecula Flexibility : 0.27652 |
Molecular Complexity : 0.72232 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |