Chemical : (2-Nitropropan-2-yl)phenylphosphinic acid
Casrn : 61753-04-6 |
MolName : (2-Nitropropan-2-yl)phenylphosphinic acid |
MolecularFormula : C9H12NO4P |
Smiles : CC(C)([N+]([O-])=O)P(c1ccccc1)(O)=O |
InChI : InChI=1S/C9H12NO4P/c1-9(2,10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,14) |
InChIK : HSNVPHSVXNTZNY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 84436232574d7886 |
TotalMolweight : 229.171 |
Molweight : 229.171 |
MonoisotopicMass : 229.050396 |
CLogP : -0.0111 |
CLogS : -3.265 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 161.98 |
Relative PSA : 0.37375 |
PolarSurfaceArea : 92.93 |
Druglikeness : -23.311 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.67997 |
Molecular Complexity : 0.66071 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |