Chemical : (1Z,2S)-N'-Cyano-2-methoxypropanimidamide
Casrn : 654071-79-1 |
MolName : (1Z,2S)-N'-Cyano-2-methoxypropanimidamide |
MolecularFormula : C5H9N3O |
Smiles : C[C@@H](/C(/N)=N/C#N)OC |
InChI : InChI=1S/C5H9N3O/c1-4(9-2)5(7)8-3-6/h4H,1-2H3,(H2,7,8)/t4-/m0/s1 |
InChIK : WKABOTFXLVEWTH-BYPYZUCNSA-N |
CanonicalSyTyLFy : 6539196f8f36cccc |
TotalMolweight : 127.146 |
Molweight : 127.146 |
MonoisotopicMass : 127.074562 |
CLogP : -1.0466 |
CLogS : -0.924 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 113.72 |
Relative PSA : 0.44267 |
PolarSurfaceArea : 71.4 |
Druglikeness : -4.3001 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.77778 |
Molecula Flexibility : 0.46309 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 4 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |