Chemical : (2R)-Piperazine-2-carbonitrile
Casrn : 1217839-54-7 |
MolName : (2R)-Piperazine-2-carbonitrile |
MolecularFormula : C5H9N3 |
Smiles : N#C[C@@H]1NCCNC1 |
InChI : InChI=1S/C5H9N3/c6-3-5-4-7-1-2-8-5/h5,7-8H,1-2,4H2/t5-/m0/s1 |
InChIK : FXGJYEBAJZLAJX-YFKPBYRVSA-N |
CanonicalSyTyLFy : 63c8ce86c0129039 |
TotalMolweight : 111.147 |
Molweight : 111.147 |
MonoisotopicMass : 111.079647 |
CLogP : -0.9927 |
CLogS : -0.626 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 98.41 |
Relative PSA : 0.37069 |
PolarSurfaceArea : 47.85 |
Druglikeness : -2.5272 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.17761 |
Molecular Complexity : 0.64124 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |