Chemical : (2-Methylaziridin-1-yl)(pyridin-3-yl)methanone
Casrn : 919198-16-6 |
MolName : (2-Methylaziridin-1-yl)(pyridin-3-yl)methanone |
MolecularFormula : C9H10N2O |
Smiles : CC(C1)N1C(c1cnccc1)=O |
InChI : InChI=1S/C9H10N2O/c1-7-6-11(7)9(12)8-3-2-4-10-5-8/h2-5,7H,6H2,1H3/t7-,11?/m1/s1 |
InChIK : RIDIWKRRHKEGEO-DKSCNQEISA-N |
CanonicalSyTyLFy : cad6ff1c973eef29 |
TotalMolweight : 162.191 |
Molweight : 162.191 |
MonoisotopicMass : 162.079313 |
CLogP : 0.7957 |
CLogS : -0.988 |
H Acceptors : 3 |
TotalSurfaceArea : 123.09 |
Relative PSA : 0.20765 |
PolarSurfaceArea : 32.97 |
Druglikeness : 3.3768 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52819 |
Molecular Complexity : 0.63811 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |