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 |
---|---|---|---|---|---|---|
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |