Chemical : (1-Phenylpyrrolidin-3-yl)methanol
Casrn : 99858-80-7 |
MolName : (1-Phenylpyrrolidin-3-yl)methanol |
MolecularFormula : C11H15NO |
Smiles : OCC(CC1)CN1c1ccccc1 |
InChI : InChI=1S/C11H15NO/c13-9-10-6-7-12(8-10)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2/t10-/m0/s1 |
InChIK : GJFYMULJMJYQAD-JTQLQIEISA-N |
CanonicalSyTyLFy : ec25356e42d29a32 |
TotalMolweight : 177.246 |
Molweight : 177.246 |
MonoisotopicMass : 177.115364 |
CLogP : 1.4932 |
CLogS : -1.991 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 143.95 |
Relative PSA : 0.11567 |
PolarSurfaceArea : 23.47 |
Druglikeness : -0.24349 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.47034 |
Molecular Complexity : 0.58491 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |