Chemical : EINECS 254-798-2
Casrn : 40126-27-0 |
MolName : EINECS 254-798-2 |
MolecularFormula : K.C21H24N3O6S |
Smiles : CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(C(c3ccccc3)N/C(/C)=C/C(OC)=O)=O)N1C2=O.[K+] |
InChI : InChI=1S/C21H25N3O6S.K/c1-11(10-13(25)30-4)22-14(12-8-6-5-7-9-12)17(26)23-15-18(27)24-16(20(28)29)21(2,3)31-19(15)24;/h5-10,14-16,19,22H,1-4H3,(H,23,26)(H,28,29);/q;+1/p-1/t14?,15-,16+,19+;/m0./s1 |
InChIK : GAFPTKDMNOUFNI-LIWGSXRASA-M |
CanonicalSyTyLFy : b210b1d8162d0ef9 |
TotalMolweight : 485.601 |
Molweight : 446.503 |
MonoisotopicMass : 446.138582 |
CLogP : -0.6804 |
CLogS : -2.134 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 319.66 |
Relative PSA : 0.37665 |
PolarSurfaceArea : 153.17 |
Druglikeness : 3.7768 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.41346 |
Molecular Complexity : 0.9155 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 4 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |