Chemical : (2-Imino-3,9-dihydro-2H-purin-6-yl)selanyl
Casrn : 5375-85-9 |
MolName : (2-Imino-3,9-dihydro-2H-purin-6-yl)selanyl |
MolecularFormula : C5H4N5Se |
Smiles : N=C(Nc1c2nc[nH]1)N=C2[Se] |
InChI : InChI=1S/C5H4N5Se/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H3,6,7,8,9,10) |
InChIK : NKGPOTFTKLHPBD-UHFFFAOYSA-N |
CanonicalSyTyLFy : a1bc466cd2ebb742 |
TotalMolweight : 213.082 |
Molweight : 213.082 |
MonoisotopicMass : 213.96319 |
CLogP : -0.3231 |
CLogS : -2.253 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 96.08 |
Relative PSA : 0.66122 |
PolarSurfaceArea : 76.92 |
Druglikeness : 0.70821 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.54545 |
Molecula Flexibility : 0.16864 |
Molecular Complexity : 0.76416 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |