Chemical : (2-Bromo-4,5-dimethoxyphenyl)(3,4-dihydroquinolin-1(2H)-yl)methanone
Casrn : 65367-73-9 |
MolName : (2-Bromo-4,5-dimethoxyphenyl)(3,4-dihydroquinolin-1(2H)-yl)methanone |
MolecularFormula : C18H18NO3Br |
Smiles : COc(c(OC)c1)cc(C(N(CCC2)c3c2cccc3)=O)c1Br |
InChI : InChI=1S/C18H18BrNO3/c1-22-16-10-13(14(19)11-17(16)23-2)18(21)20-9-5-7-12-6-3-4-8-15(12)20/h3-4,6,8,10-11H,5,7,9H2,1-2H3 |
InChIK : ZBOXTDGXZUIAGY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 160ed3e1a290ade6 |
TotalMolweight : 376.249 |
Molweight : 376.249 |
MonoisotopicMass : 375.047005 |
CLogP : 4.1211 |
CLogS : -4.593 |
H Acceptors : 4 |
TotalSurfaceArea : 252 |
Relative PSA : 0.1452 |
PolarSurfaceArea : 38.77 |
Druglikeness : 0.35679 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.4428 |
Molecular Complexity : 0.85557 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
2 Click to Load Molecule - (2-Bromo-4,5-dimethoxyphenyl)(3,4-dihydroquinolin-1(2H)-yl)methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|