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898761 85 8 | Cheminformatics

Chemical : (2,5-Dimethylphenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone

Casrn : 898761-85-8

MolName : (2,5-Dimethylphenyl){3-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone

MolecularFormula : C23H27NO3

Smiles : Cc1cc(C(c2cc(CN(CC3)CCC33OCCO3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C23H27NO3/c1-17-6-7-18(2)21(14-17)22(25)20-5-3-4-19(15-20)16-24-10-8-23(9-11-24)26-12-13-27-23/h3-7,14-15H,8-13,16H2,1-2H3

InChIK : XLBVUFNRIBEUKI-UHFFFAOYSA-N

CanonicalSyTyLFy : f16193c86e620b96

TotalMolweight : 365.471

Molweight : 365.471

MonoisotopicMass : 365.199094

CLogP : 3.3867

CLogS : -4.56

H Acceptors : 4

TotalSurfaceArea : 285.32

Relative PSA : 0.12824

PolarSurfaceArea : 38.77

Druglikeness : -2.012

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55556

Molecula Flexibility : 0.4856

Molecular Complexity : 0.75181

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 13

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000-30-2nonenonehighC9H16O140.225-7.4662
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-64-1highhighnoneC6H11NO113.159-6.4182
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-52-7highhighhighC7H6O106.124-4.225
100033-28-1lownonehighC6H9N7179.186-2.3035
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-68-5nonenonenoneC7H8S124.207-1.735
100018-96-0highhighnoneC20H39O2I438.428-31.232
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-61-8highnonenoneC7H9N107.155-0.23765
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100-74-3highnonehighC6H13NO115.1753.7593
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-93-6highhighhighC19H18N2O2S338.43-12.848
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-62-9lownonenoneC7H7N105.14-1.1924
100017-22-9highhighhighC5H8O2100.117-8.1063
1000-86-8nonenonenoneC7H1296.1723-10.397
100020-95-9highnonelowC12H17OCl212.719-11.962
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-55-0nonenonenoneC6H7NO109.128-1.9045
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354