Chemical : (1Z)-3,12-Didecyl-1,2-diazacyclododeca-1,5,9-triene
Casrn : 89911-42-2 |
MolName : (1Z)-3,12-Didecyl-1,2-diazacyclododeca-1,5,9-triene |
MolecularFormula : C30H56N2 |
Smiles : CCCCCCCCCCC1/N=N\C(CCCCCCCCCC)CC=CCCC=CC1 |
InChI : InChI=1S/C30H56N2/c1-3-5-7-9-11-13-17-21-25-29-27-23-19-15-16-20-24-28-30(32-31-29)26-22-18-14-12-10-8-6-4-2/h19-20,23-24,29-30H,3-18,21-22,25-28H2,1-2H3/b23-19?,24-20?,32-31- |
InChIK : FNNNYNROHRXLAL-HPIMNCRHSA-N |
CanonicalSyTyLFy : 1923f8a9101dd3ea |
TotalMolweight : 444.789 |
Molweight : 444.789 |
MonoisotopicMass : 444.444348 |
CLogP : 11.615 |
CLogS : -7.952 |
H Acceptors : 2 |
TotalSurfaceArea : 428.26 |
Relative PSA : 0.053752 |
PolarSurfaceArea : 24.72 |
Druglikeness : -26.509 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.52414 |
Molecular Complexity : 0.56985 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 18 |
Rings Closures : 1 |
Sp3Atoms : 26 |
Symmetricatoms : 16 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |