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1000068 42 7 | Cheminformatics

Chemical : 4-(4-Bromo-2-fluorobenzene-1-sulfonyl)morpholine

Casrn : 1000068-42-7

MolName : 4-(4-Bromo-2-fluorobenzene-1-sulfonyl)morpholine

MolecularFormula : C10H11NO3BrFS

Smiles : O=S(c(ccc(Br)c1)c1F)(N1CCOCC1)=O

InChI : InChI=1S/C10H11BrFNO3S/c11-8-1-2-10(9(12)7-8)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6H2

InChIK : BQYQHCWRUSXGLN-UHFFFAOYSA-N

CanonicalSyTyLFy : f4377f1b6148921

TotalMolweight : 324.169

Molweight : 324.169

MonoisotopicMass : 322.962703

CLogP : 1.5284

CLogS : -1.97

H Acceptors : 4

TotalSurfaceArea : 188.66

Relative PSA : 0.22331

PolarSurfaceArea : 54.99

Druglikeness : -2.2263

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58824

Molecula Flexibility : 0.45532

Molecular Complexity : 0.70898

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 6

Symmetricatoms : 3

Amides : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000284-53-6nonenonehighC18H36O2284.482-15.583
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-47-0highnonehighC7H5N103.124-6.0498
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-56-1highlowlowC6H5ClHg313.149-2.3575
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100020-95-9highnonelowC12H17OCl212.719-11.962
100021-05-4nonenonenoneC21H28O2312.4510.95307
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
10001-13-5nonenonehighC12H22N2O210.323.9217
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-78-8highlownoneC11H24N2184.326-10.254
100-75-4highhighhighC5H10N2O114.147-0.86877
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-39-0highhighnoneC7H7Br171.037-7.8241
100-89-0nonenonelowC18H36O6B2370.1-16.157
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100017-22-9highhighhighC5H8O2100.117-8.1063
100-69-6nonenonenoneC7H7N105.14-4.4598
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-66-3highnonehighC7H8O108.14-2.0846
100-51-6highhighhighC7H8O108.14-2.2456
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-92-5nonenonenoneC11H17N163.2631.1672
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-29-8nonenonenoneC8H9NO3167.163-8.928
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-86-7nonenonenoneC10H14O150.22-2.4187
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-61-8highnonenoneC7H9N107.155-0.23765
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-68-5nonenonenoneC7H8S124.207-1.735