Chemical : (2,2-Dimethylaziridin-1-yl)(2,2-dimethylaziridin-1-ylidyne)[methyl 4-({[4-(hydroxy-kappaO)phenoxy]carbonyl}amino)benzoatato](oxido)phosphate(2-)
Casrn : 41920-56-3 |
MolName : (2,2-Dimethylaziridin-1-yl)(2,2-dimethylaziridin-1-ylidyne)[methyl 4-({[4-(hydroxy-kappaO)phenoxy]carbonyl}amino)benzoatato](oxido)phosphate(2-) |
MolecularFormula : C23H28N3O6P |
Smiles : CC(C)(C1)N1[P-]([O-])(Oc(cc1)ccc1OC(Nc(cc1)ccc1C(OC)=O)=O)#N1C(C)(C)C1 |
InChI : InChI=1S/C23H28N3O6P/c1-22(2)14-25(22)33(29,26-15-23(26,3)4)32-19-12-10-18(11-13-19)31-21(28)24-17-8-6-16(7-9-17)20(27)30-5/h6-13H,14-15H2,1-5H3,(H-,24,27,28,29)/q-2 |
InChIK : NESUOFUGPZANKG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 569ecebc79547c08 |
TotalMolweight : 473.464 |
Molweight : 473.464 |
MonoisotopicMass : 473.171574 |
CLogP : 1.4385 |
CLogS : -4.96 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 342.26 |
Relative PSA : 0.28321 |
PolarSurfaceArea : 123.72 |
Druglikeness : -11.038 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.57576 |
Molecula Flexibility : 0.48039 |
Molecular Complexity : 0.80548 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 6 |
Amides : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
2 Click to Load Molecule - (2,2-Dimethylaziridin-1-yl)(2,2-dimethylaziridin-1-ylidyne)[methyl 4-({[4-(hydroxy-kappaO)phenoxy]carbonyl}amino)benzoatato](oxido)phosphate(2-)
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