Chemical : (1-Bromo-2-propylindolizin-3-yl)(4-hydroxyphenyl)methanone
Casrn : 88273-97-6 |
MolName : (1-Bromo-2-propylindolizin-3-yl)(4-hydroxyphenyl)methanone |
MolecularFormula : C18H16NO2Br |
Smiles : CCCc1c(C(c(cc2)ccc2O)=O)n(cccc2)c2c1Br |
InChI : InChI=1S/C18H16BrNO2/c1-2-5-14-16(19)15-6-3-4-11-20(15)17(14)18(22)12-7-9-13(21)10-8-12/h3-4,6-11,21H,2,5H2,1H3 |
InChIK : SHJUXDYZKGWUIQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 40142605db8da55b |
TotalMolweight : 358.234 |
Molweight : 358.234 |
MonoisotopicMass : 357.03644 |
CLogP : 4.0975 |
CLogS : -6.282 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 240.78 |
Relative PSA : 0.14158 |
PolarSurfaceArea : 41.71 |
Druglikeness : -5.0633 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.36017 |
Molecular Complexity : 0.88665 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |