Chemical : (2-Chlorophenyl)(diazo)methyl bis(2-cyanoethyl) phosphate
Casrn : 61244-87-9 |
MolName : (2-Chlorophenyl)(diazo)methyl bis(2-cyanoethyl) phosphate |
MolecularFormula : C13H12N4O4ClP |
Smiles : [N-]=[N+]=C(c(cccc1)c1Cl)OP(OCCC#N)(OCCC#N)=O |
InChI : InChI=1S/C13H12ClN4O4P/c14-12-6-2-1-5-11(12)13(18-17)22-23(19,20-9-3-7-15)21-10-4-8-16/h1-2,5-6H,3-4,9-10H2 |
InChIK : BCNLTKYGAJHAEZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : bc2e5a07d4e9c56d |
TotalMolweight : 354.689 |
Molweight : 354.689 |
MonoisotopicMass : 354.02847 |
CLogP : 1.7823 |
CLogS : -3.281 |
H Acceptors : 8 |
TotalSurfaceArea : 271.5 |
Relative PSA : 0.3684 |
PolarSurfaceArea : 115.75 |
Druglikeness : -25.045 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : diazo |
Shape Index : 0.52174 |
Molecula Flexibility : 0.69752 |
Molecular Complexity : 0.72141 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |