Chemical : (1-Benzamidoethenyl)(triphenyl)phosphanium perchlorate
Casrn : 145932-17-8 |
MolName : (1-Benzamidoethenyl)(triphenyl)phosphanium perchlorate |
MolecularFormula : O4Cl.C27H23NOP |
Smiles : C=C(NC(c1ccccc1)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-]Cl(=O)(=O)=O |
InChI : InChI=1S/C27H22NOP.ClHO4/c1-22(28-27(29)23-14-6-2-7-15-23)30(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;2-1(3,4)5/h2-21H,1H2;(H,2,3,4,5) |
InChIK : MFSBLSDQFUGINS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 20a57d6084be6e37 |
TotalMolweight : 507.909 |
Molweight : 408.46 |
MonoisotopicMass : 408.151726 |
CLogP : 6.7948 |
CLogS : -7.399 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 318 |
Relative PSA : 0.077044 |
PolarSurfaceArea : 29.1 |
Druglikeness : -35.656 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.4 |
Molecula Flexibility : 0.47266 |
Molecular Complexity : 0.75903 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 1 |
Symmetricatoms : 16 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |