Chemical : (2,4-Dichlorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898770-78-0 |
MolName : (2,4-Dichlorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NOCl2 |
Smiles : O=C(c1cc(CN2CCCC2)ccc1)c(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C18H17Cl2NO/c19-15-6-7-16(17(20)11-15)18(22)14-5-3-4-13(10-14)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2 |
InChIK : WFLLLHAFLPJWHN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9a4ac38ec4cdba62 |
TotalMolweight : 334.245 |
Molweight : 334.245 |
MonoisotopicMass : 333.068718 |
CLogP : 4.4155 |
CLogS : -5.388 |
H Acceptors : 2 |
TotalSurfaceArea : 247.21 |
Relative PSA : 0.067109 |
PolarSurfaceArea : 20.31 |
Druglikeness : 2.7478 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.52752 |
Molecular Complexity : 0.75761 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - (2,4-Dichlorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|