Chemical : (1-methyl-2-oxoquinolin-4-yl) N,N-dimethylcarbamate
Casrn : 279691-67-7 |
MolName : (1-methyl-2-oxoquinolin-4-yl) N,N-dimethylcarbamate |
MolecularFormula : C13H14N2O3 |
Smiles : CN(C)C(OC(c(cccc1)c1N1C)=CC1=O)=O |
InChI : InChI=1S/C13H14N2O3/c1-14(2)13(17)18-11-8-12(16)15(3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 |
InChIK : PSVFFGGDQKKHMC-UHFFFAOYSA-N |
CanonicalSyTyLFy : a3272dea7d82cfb4 |
TotalMolweight : 246.265 |
Molweight : 246.265 |
MonoisotopicMass : 246.100443 |
CLogP : 1.4033 |
CLogS : -2.148 |
H Acceptors : 5 |
TotalSurfaceArea : 187.35 |
Relative PSA : 0.23048 |
PolarSurfaceArea : 49.85 |
Druglikeness : -1.1514 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.27107 |
Molecular Complexity : 0.79871 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |