Chemical : (1-Methyl-2-oxo-1,2-dihydropyridine-3,4-diyl)bis(methylene) diacetate--hydrogen chloride (1/1)
Casrn : 1696-70-4 |
MolName : (1-Methyl-2-oxo-1,2-dihydropyridine-3,4-diyl)bis(methylene) diacetate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C12H15NO5 |
Smiles : CC(OCC(C=CN1C)=C(COC(C)=O)C1=O)=O.Cl |
InChI : InChI=1S/C12H15NO5.ClH/c1-8(14)17-6-10-4-5-13(3)12(16)11(10)7-18-9(2)15;/h4-5H,6-7H2,1-3H3;1H |
InChIK : JHLNEZRGMFXZEQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 77e60796c16c819e |
TotalMolweight : 289.714 |
Molweight : 253.253 |
MonoisotopicMass : 253.095024 |
CLogP : -0.1155 |
CLogS : -0.795 |
H Acceptors : 6 |
TotalSurfaceArea : 197.27 |
Relative PSA : 0.31769 |
PolarSurfaceArea : 72.91 |
Druglikeness : 3.387 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.52473 |
Molecular Complexity : 0.72942 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
2 Click to Load Molecule - (1-Methyl-2-oxo-1,2-dihydropyridine-3,4-diyl)bis(methylene) diacetate--hydrogen chloride (1/1)
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