Chemical : (2S)-2-(4-bromophenyl)pyrrolidine
Casrn : 1189152-82-6 |
MolName : (2S)-2-(4-bromophenyl)pyrrolidine |
MolecularFormula : C10H12NBr |
Smiles : Brc1ccc([C@H]2NCCC2)cc1 |
InChI : InChI=1S/C10H12BrN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-6,10,12H,1-2,7H2/t10-/m0/s1 |
InChIK : HIJZBROSVFKSCP-JTQLQIEISA-N |
CanonicalSyTyLFy : 8db622a04e250847 |
TotalMolweight : 226.116 |
Molweight : 226.116 |
MonoisotopicMass : 225.01531 |
CLogP : 2.6439 |
CLogS : -2.783 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 143.63 |
Relative PSA : 0.079788 |
PolarSurfaceArea : 12.03 |
Druglikeness : -3.9139 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.38951 |
Molecular Complexity : 0.66789 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |