Chemical : (1-Bromo-2-ethylindolizin-3-yl)(3-chloro-4-hydroxyphenyl)methanone
Casrn : 77832-92-9 |
MolName : (1-Bromo-2-ethylindolizin-3-yl)(3-chloro-4-hydroxyphenyl)methanone |
MolecularFormula : C17H13NO2BrCl |
Smiles : CCc1c(C(c(cc2)cc(Cl)c2O)=O)n(cccc2)c2c1Br |
InChI : InChI=1S/C17H13BrClNO2/c1-2-11-15(18)13-5-3-4-8-20(13)16(11)17(22)10-6-7-14(21)12(19)9-10/h3-9,21H,2H2,1H3 |
InChIK : OKOMKMXHFGCUEJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 486719df9e908b05 |
TotalMolweight : 378.652 |
Molweight : 378.652 |
MonoisotopicMass : 376.981817 |
CLogP : 4.2491 |
CLogS : -6.748 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 242.44 |
Relative PSA : 0.14061 |
PolarSurfaceArea : 41.71 |
Druglikeness : -3.0802 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.35325 |
Molecular Complexity : 0.89007 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
2 Click to Load Molecule - (1-Bromo-2-ethylindolizin-3-yl)(3-chloro-4-hydroxyphenyl)methanone
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