Chemical : Phosphonium, [(2R)-2-(benzoylamino)-2-carboxyethyl]triphenyl-, iodide
Casrn : 354526-89-9 |
MolName : Phosphonium, [(2R)-2-(benzoylamino)-2-carboxyethyl]triphenyl-, iodide |
MolecularFormula : I.C28H25NO3P |
Smiles : OC([C@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)=O)=O.[I-] |
InChI : InChI=1S/C28H24NO3P.HI/c30-27(22-13-5-1-6-14-22)29-26(28(31)32)21-33(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20,26H,21H2,(H-,29,30,31,32);1H/t26-;/m0./s1 |
InChIK : ROBFIHAHKLWTAW-SNYZSRNZSA-N |
CanonicalSyTyLFy : c89fd40cc073fff2 |
TotalMolweight : 581.385 |
Molweight : 454.485 |
MonoisotopicMass : 454.157206 |
CLogP : 5.2333 |
CLogS : -6.505 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 345.61 |
Relative PSA : 0.14652 |
PolarSurfaceArea : 66.4 |
Druglikeness : -16.362 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.39394 |
Molecula Flexibility : 0.50129 |
Molecular Complexity : 0.77811 |
Fragments : 2 |
Non HAtoms : 33 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 4 |
Symmetricatoms : 16 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
2 Click to Load Molecule - Phosphonium, [(2R)-2-(benzoylamino)-2-carboxyethyl]triphenyl-, iodide
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