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898770 40 6 | Cheminformatics

Chemical : (2,5-Dimethylphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone

Casrn : 898770-40-6

MolName : (2,5-Dimethylphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone

MolecularFormula : C20H23NO

Smiles : Cc1cc(C(c2cc(CN3CCCC3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C20H23NO/c1-15-8-9-16(2)19(12-15)20(22)18-7-5-6-17(13-18)14-21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3

InChIK : UAMGRWVIOSAPKL-UHFFFAOYSA-N

CanonicalSyTyLFy : da147ef029b002c0

TotalMolweight : 293.409

Molweight : 293.409

MonoisotopicMass : 293.177964

CLogP : 3.8913

CLogS : -4.604

H Acceptors : 2

TotalSurfaceArea : 240.89

Relative PSA : 0.06887

PolarSurfaceArea : 20.31

Druglikeness : 2.6348

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54545

Molecula Flexibility : 0.52752

Molecular Complexity : 0.70898

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
10-00-4nonenonenoneC28H34O8498.57-4.8409
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-65-2highnonenoneC6H7NO109.128-1.548
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-13-0nonenonelowC8H7NO2149.149-10.212
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100005-12-7nonenonelowC11H10NCl191.662.2675
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-21-0highnonehighC8H6O4166.132-1.8442
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-76-5nonenonehighC7H13N111.1873.5517
100007-62-3nonenonehighC8H13NO139.197-8.1398
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-96-9highnonenoneC7H10N2O138.169-1.7412
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000-41-5nonenonelowC10H18O154.252-9.05
100-74-3highnonehighC6H13NO115.1753.7593
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-41-4highhighhighC8H10106.167-2.68
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-82-3nonenonenoneC7H8NF125.146-3.4112
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-92-5nonenonenoneC11H17N163.2631.1672
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100020-95-9highnonelowC12H17OCl212.719-11.962
100-52-7highhighhighC7H6O106.124-4.225
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-78-8highlownoneC11H24N2184.326-10.254
100-53-8nonehighhighC7H8S124.207-6.3177
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-45-8nonenonehighC7H9N107.155-10.018
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
10000-51-8nonenonenoneC14H15NO3245.2770.10503