Chemical : (1-Benzylaziridine-2,3-diyl)bis(phenylmethanone)
Casrn : 980-55-2 |
MolName : (1-Benzylaziridine-2,3-diyl)bis(phenylmethanone) |
MolecularFormula : C23H19NO2 |
Smiles : O=C(C1N(Cc2ccccc2)C1C(c1ccccc1)=O)c1ccccc1 |
InChI : InChI=1S/C23H19NO2/c25-22(18-12-6-2-7-13-18)20-21(23(26)19-14-8-3-9-15-19)24(20)16-17-10-4-1-5-11-17/h1-15,20-21H,16H2 |
InChIK : LSWFEKFANVJTSQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 12fbace7aff9c110 |
TotalMolweight : 341.409 |
Molweight : 341.409 |
MonoisotopicMass : 341.141579 |
CLogP : 3.1461 |
CLogS : -4.664 |
H Acceptors : 3 |
TotalSurfaceArea : 261.84 |
Relative PSA : 0.10552 |
PolarSurfaceArea : 37.15 |
Druglikeness : 3.1703 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.46154 |
Molecula Flexibility : 0.47224 |
Molecular Complexity : 0.80649 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 13 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |