Chemical : (2-Hydroxy-5-{1-hydroxy-2-[4-(2-hydroxy-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}phenyl)methanimidic acid--hydrogen chloride (1/1)
Casrn : 74406-06-7 |
MolName : (2-Hydroxy-5-{1-hydroxy-2-[4-(2-hydroxy-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}phenyl)methanimidic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C21H24N4O4 |
Smiles : OC(CN(CC1)CCC1n1c(O)nc2c1cccc2)c(cc1)cc(N=CO)c1O.Cl |
InChI : InChI=1S/C21H24N4O4.ClH/c26-13-22-17-11-14(5-6-19(17)27)20(28)12-24-9-7-15(8-10-24)25-18-4-2-1-3-16(18)23-21(25)29;/h1-6,11,13,15,20,27-28H,7-10,12H2,(H,22,26)(H,23,29);1H/t20-;/m0./s1 |
InChIK : LLFYGMHJVVMTGE-BDQAORGHSA-N |
CanonicalSyTyLFy : 61652ac5eebd5e6c |
TotalMolweight : 432.907 |
Molweight : 396.446 |
MonoisotopicMass : 396.179756 |
CLogP : 1.7484 |
CLogS : -1.715 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 296.34 |
Relative PSA : 0.28785 |
PolarSurfaceArea : 114.34 |
Druglikeness : 7.5221 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58621 |
Molecula Flexibility : 0.36867 |
Molecular Complexity : 0.85194 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
2 Click to Load Molecule - (2-Hydroxy-5-{1-hydroxy-2-[4-(2-hydroxy-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}phenyl)methanimidic acid--hydrogen chloride (1/1)
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