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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
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-70-9nonenonenoneC6H4N2104.112-6.0498
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-64-1highhighnoneC6H11NO113.159-6.4182
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100020-95-9highnonelowC12H17OCl212.719-11.962
100-53-8nonehighhighC7H8S124.207-6.3177
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-86-8nonenonenoneC7H1296.1723-10.397
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100007-67-8highnonelowC5H7OClF2156.559-12.702
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-65-2highnonenoneC6H7NO109.128-1.548
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-92-5nonenonenoneC11H17N163.2631.1672
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-68-5nonenonenoneC7H8S124.207-1.735
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-39-0highhighnoneC7H7Br171.037-7.8241
100-28-7highlowlowC7H4N2O3164.12-21.552
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981