Chemical : (1Z)-4-(4-Methylanilino)-1-(4-methylphenyl)-3,4-dioxobut-1-en-1-olate
Casrn : 182195-91-1 |
MolName : (1Z)-4-(4-Methylanilino)-1-(4-methylphenyl)-3,4-dioxobut-1-en-1-olate |
MolecularFormula : C18H16NO3 |
Smiles : Cc(cc1)ccc1/C(/[O-])=C/C(C(Nc1ccc(C)cc1)=O)=O |
InChI : InChI=1S/C18H17NO3/c1-12-3-7-14(8-4-12)16(20)11-17(21)18(22)19-15-9-5-13(2)6-10-15/h3-11,20H,1-2H3,(H,19,22)/p-1 |
InChIK : HHYLTEZHNUKKMJ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1cb022e5320fed8b |
TotalMolweight : 294.329 |
Molweight : 294.329 |
MonoisotopicMass : 294.113019 |
CLogP : 0.4444 |
CLogS : -3.641 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 236.74 |
Relative PSA : 0.21889 |
PolarSurfaceArea : 69.23 |
Druglikeness : -0.58113 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68182 |
Molecula Flexibility : 0.4745 |
Molecular Complexity : 0.64904 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
2 Click to Load Molecule - (1Z)-4-(4-Methylanilino)-1-(4-methylphenyl)-3,4-dioxobut-1-en-1-olate
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