Chemical : (2R,3R)-3-(4-Chlorophenyl)-1-methylaziridine-2-carbonitrile
Casrn : 88286-05-9 |
MolName : (2R,3R)-3-(4-Chlorophenyl)-1-methylaziridine-2-carbonitrile |
MolecularFormula : C10H9N2Cl |
Smiles : CN([C@@H]1c(cc2)ccc2Cl)[C@H]1C#N |
InChI : InChI=1S/C10H9ClN2/c1-13-9(6-12)10(13)7-2-4-8(11)5-3-7/h2-5,9-10H,1H3/t9-,10-,13?/m1/s1 |
InChIK : BCXMVJHGZKNEMN-NJEVMQCVSA-N |
CanonicalSyTyLFy : def952c7f86e6b6e |
TotalMolweight : 192.648 |
Molweight : 192.648 |
MonoisotopicMass : 192.045425 |
CLogP : 1.6639 |
CLogS : -2.309 |
H Acceptors : 2 |
TotalSurfaceArea : 142.45 |
Relative PSA : 0.10607 |
PolarSurfaceArea : 26.8 |
Druglikeness : -2.0057 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.69231 |
Molecula Flexibility : 0.3805 |
Molecular Complexity : 0.66348 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |