Chemical : (1-cyclohexylaziridine-2,3-diyl)bis(phenylmethanone)
Casrn : 802-61-9 |
MolName : (1-cyclohexylaziridine-2,3-diyl)bis(phenylmethanone) |
MolecularFormula : C22H23NO2 |
Smiles : O=C(C(C1C(c2ccccc2)=O)N1C1CCCCC1)c1ccccc1 |
InChI : InChI=1S/C22H23NO2/c24-21(16-10-4-1-5-11-16)19-20(22(25)17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1-2,4-7,10-13,18-20H,3,8-9,14-15H2 |
InChIK : IRYDNJWLTHHGAO-UHFFFAOYSA-N |
CanonicalSyTyLFy : aa104364cfa3000b |
TotalMolweight : 333.43 |
Molweight : 333.43 |
MonoisotopicMass : 333.172879 |
CLogP : 3.2837 |
CLogS : -4.915 |
H Acceptors : 3 |
TotalSurfaceArea : 256.12 |
Relative PSA : 0.10788 |
PolarSurfaceArea : 37.15 |
Druglikeness : -3.172 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.48 |
Molecula Flexibility : 0.43448 |
Molecular Complexity : 0.8153 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 13 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |