Chemical : (2-methyl-1-oxo-1-phenylpropan-2-yl) 4-nitrobenzoate
Casrn : 7476-47-3 |
MolName : (2-methyl-1-oxo-1-phenylpropan-2-yl) 4-nitrobenzoate |
MolecularFormula : C17H15NO5 |
Smiles : CC(C)(C(c1ccccc1)=O)OC(c(cc1)ccc1[N+]([O-])=O)=O |
InChI : InChI=1S/C17H15NO5/c1-17(2,15(19)12-6-4-3-5-7-12)23-16(20)13-8-10-14(11-9-13)18(21)22/h3-11H,1-2H3 |
InChIK : OSLJPVCZLRWIND-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7ad9a0fed15647ab |
TotalMolweight : 313.308 |
Molweight : 313.308 |
MonoisotopicMass : 313.095024 |
CLogP : 2.3508 |
CLogS : -4.32 |
H Acceptors : 6 |
TotalSurfaceArea : 237.12 |
Relative PSA : 0.28045 |
PolarSurfaceArea : 89.19 |
Druglikeness : -10.889 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6087 |
Molecula Flexibility : 0.49683 |
Molecular Complexity : 0.70595 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 5 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |