Chemical : (1Z)-3,12-Dinonyl-1,2-diazacyclododeca-1,5,9-triene
Casrn : 70927-51-4 |
MolName : (1Z)-3,12-Dinonyl-1,2-diazacyclododeca-1,5,9-triene |
MolecularFormula : C28H52N2 |
Smiles : CCCCCCCCCC1/N=N\C(CCCCCCCCC)CC=CCCC=CC1 |
InChI : InChI=1S/C28H52N2/c1-3-5-7-9-11-15-19-23-27-25-21-17-13-14-18-22-26-28(30-29-27)24-20-16-12-10-8-6-4-2/h17-18,21-22,27-28H,3-16,19-20,23-26H2,1-2H3/b21-17?,22-18?,30-29- |
InChIK : BBTRCYYUMSSYHU-FIATYAKDSA-N |
CanonicalSyTyLFy : 9d8b7ff58d263f41 |
TotalMolweight : 416.735 |
Molweight : 416.735 |
MonoisotopicMass : 416.413048 |
CLogP : 10.707 |
CLogS : -7.412 |
H Acceptors : 2 |
TotalSurfaceArea : 400.74 |
Relative PSA : 0.057444 |
PolarSurfaceArea : 24.72 |
Druglikeness : -26.509 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.52342 |
Molecular Complexity : 0.56446 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 16 |
Rings Closures : 1 |
Sp3Atoms : 24 |
Symmetricatoms : 15 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |