Chemical : (2,5-Bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)biscarbamic acid, dimethyl ester
Casrn : 125659-89-4 |
MolName : (2,5-Bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)biscarbamic acid, dimethyl ester |
MolecularFormula : C14H16N4O6 |
Smiles : COC(NC(C(C(N1CC1)=C(C1=O)NC(OC)=O)=O)=C1N1CC1)=O |
InChI : InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h3-6H2,1-2H3,(H,15,21)(H,16,22) |
InChIK : TXIHYKAQJWLHOP-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb9a9e55b441e103 |
TotalMolweight : 336.303 |
Molweight : 336.303 |
MonoisotopicMass : 336.106986 |
CLogP : -0.8332 |
CLogS : -1.452 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 228.92 |
Relative PSA : 0.42888 |
PolarSurfaceArea : 116.82 |
Druglikeness : -5.3366 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine; 2,3-diamino-qu |
Shape Index : 0.5 |
Molecula Flexibility : 0.36171 |
Molecular Complexity : 0.87589 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 8 |
Symmetricatoms : 13 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - (2,5-Bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)biscarbamic acid, dimethyl ester
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|