Chemical : (1,1'-Biphenyl)-4-ol, 3-(1-pyrrolidinylmethyl)-, hydrochloride (9CI)
Casrn : 106609-33-0 |
MolName : (1,1'-Biphenyl)-4-ol, 3-(1-pyrrolidinylmethyl)-, hydrochloride (9CI) |
MolecularFormula : HCl.C17H19NO |
Smiles : Oc(cc1)c(CN2CCCC2)cc1-c1ccccc1.Cl |
InChI : InChI=1S/C17H19NO.ClH/c19-17-9-8-15(14-6-2-1-3-7-14)12-16(17)13-18-10-4-5-11-18;/h1-3,6-9,12,19H,4-5,10-11,13H2;1H |
InChIK : BHEPYPVYAKXVRT-UHFFFAOYSA-N |
CanonicalSyTyLFy : a22430b6259f7ccc |
TotalMolweight : 289.805 |
Molweight : 253.344 |
MonoisotopicMass : 253.146664 |
CLogP : 3.387 |
CLogS : -3.606 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 204.97 |
Relative PSA : 0.081231 |
PolarSurfaceArea : 23.47 |
Druglikeness : 2.4022 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57895 |
Molecula Flexibility : 0.41627 |
Molecular Complexity : 0.69646 |
Fragments : 2 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
2 Click to Load Molecule - (1,1'-Biphenyl)-4-ol, 3-(1-pyrrolidinylmethyl)-, hydrochloride (9CI)
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