Chemical : (1,3)Oxazino(5,6-f)pyrido(2,3-h)-1,3-benzoxazine, 3,6-bis((2,4-dichlorophenyl)methyl)-2,3,4,5,6,7-hexahydro-10-(trifluoromethyl)-
Casrn : 41193-00-4 |
MolName : (1,3)Oxazino(5,6-f)pyrido(2,3-h)-1,3-benzoxazine, 3,6-bis((2,4-dichlorophenyl)methyl)-2,3,4,5,6,7-hexahydro-10-(trifluoromethyl)- |
MolecularFormula : C28H20N3O2Cl4F3 |
Smiles : FC(c(nc12)ccc2c(OCN(Cc(ccc(Cl)c2)c2Cl)C2)c2c2c1OCN(Cc(ccc(Cl)c1)c1Cl)C2)(F)F |
InChI : InChI=1S/C28H20Cl4F3N3O2/c29-17-3-1-15(22(31)7-17)9-37-11-20-21-12-38(10-16-2-4-18(30)8-23(16)32)14-40-27(21)25-19(26(20)39-13-37)5-6-24(36-25)28(33,34)35/h1-8H,9-14H2 |
InChIK : ZDZFVCAMTJIFEH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 885203da02a72051 |
TotalMolweight : 629.292 |
Molweight : 629.292 |
MonoisotopicMass : 627.026169 |
CLogP : 7.3467 |
CLogS : -9.128 |
H Acceptors : 5 |
TotalSurfaceArea : 413.44 |
Relative PSA : 0.092081 |
PolarSurfaceArea : 37.83 |
Druglikeness : -5.362 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.30973 |
Molecular Complexity : 0.98466 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
2 Click to Load Molecule - (1,3)Oxazino(5,6-f)pyrido(2,3-h)-1,3-benzoxazine, 3,6-bis((2,4-dichlorophenyl)methyl)-2,3,4,5,6,7-hexahydro-10-(trifluoromethyl)-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|