Chemical : (2,6-Dimethylphenyl)(diphenylmethylidene)-lambda~5~-phosphanone
Casrn : 89982-80-9 |
MolName : (2,6-Dimethylphenyl)(diphenylmethylidene)-lambda~5~-phosphanone |
MolecularFormula : C21H19OP |
Smiles : Cc1cccc(C)c1P(=C(c1ccccc1)c1ccccc1)=O |
InChI : InChI=1S/C21H20OP/c1-16-10-9-11-17(2)20(16)23(22)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15,23H,1-2H3 |
InChIK : PGZQASDTQGQZDT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1ab529ec18e001dc |
TotalMolweight : 318.355 |
Molweight : 318.355 |
MonoisotopicMass : 318.117352 |
CLogP : 4.8089 |
CLogS : -6.973 |
H Acceptors : 1 |
TotalSurfaceArea : 241.8 |
Relative PSA : 0.053929 |
PolarSurfaceArea : 17.07 |
Druglikeness : -7.6944 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.43478 |
Molecula Flexibility : 0.35111 |
Molecular Complexity : 0.68511 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 11 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |