Chemical : (2S)-2-(4-Chlorophenyl)-1-(4-nitrobenzene-1-sulfonyl)aziridine
Casrn : 832117-95-0 |
MolName : (2S)-2-(4-Chlorophenyl)-1-(4-nitrobenzene-1-sulfonyl)aziridine |
MolecularFormula : C14H11N2O4ClS |
Smiles : [O-][N+](c(cc1)ccc1S(N(C1)[C@H]1c(cc1)ccc1Cl)(=O)=O)=O |
InChI : InChI=1S/C14H11ClN2O4S/c15-11-3-1-10(2-4-11)14-9-16(14)22(20,21)13-7-5-12(6-8-13)17(18)19/h1-8,14H,9H2/t14-,16?/m1/s1 |
InChIK : CCBUMNQQLASJKY-IURRXHLWSA-N |
CanonicalSyTyLFy : a16f69fcedfaca25 |
TotalMolweight : 338.77 |
Molweight : 338.77 |
MonoisotopicMass : 338.012805 |
CLogP : 2.041 |
CLogS : -3.191 |
H Acceptors : 6 |
TotalSurfaceArea : 221.75 |
Relative PSA : 0.27306 |
PolarSurfaceArea : 91.35 |
Druglikeness : -4.6849 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; oxiran/aziridine |
Shape Index : 0.63636 |
Molecula Flexibility : 0.53675 |
Molecular Complexity : 0.77625 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |