Chemical : AG-H-05854
Casrn : 76621-83-5 |
MolName : AG-H-05854 |
MolecularFormula : I.C29H25NPS2 |
Smiles : CCSc(sc(-c1ccccc1)n1)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C29H25NPS2.HI/c1-2-32-29-27(30-28(33-29)23-15-7-3-8-16-23)31(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;/p-1 |
InChIK : RGVNKJORYPXAPJ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6ffcb0aa6c76f254 |
TotalMolweight : 609.531 |
Molweight : 482.631 |
MonoisotopicMass : 482.116601 |
CLogP : 8.5798 |
CLogS : -7.745 |
H Acceptors : 1 |
TotalSurfaceArea : 364.01 |
Relative PSA : 0.13412 |
PolarSurfaceArea : 66.43 |
Druglikeness : -7.3825 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.36364 |
Molecula Flexibility : 0.42196 |
Molecular Complexity : 0.80446 |
Fragments : 2 |
Non HAtoms : 33 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 29 |
Sp3Atoms : 4 |
Symmetricatoms : 16 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |