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Chemical ID: 4431759
Chemical ID:
4431759
Name [?]:
1-[2-[2-(4-bromophenyl)-2-oxo-ethoxy]phenyl]ethanone
SMILES [?]:
CC(=O)c1ccccc1OCC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C16H13BrO3/c1-11(18)14-4-2-3-5-16(14)20-10-15(19)12-6-8-13(17)9-7-12/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,5,8,15,19,16,18,11,2,14,17,4,12,9,20,3,13,10/E:(6,7)(8,9)/rA:20nCCOCCCCCCOCCOCCCCCCBr/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81361 |
Area: | 483.526 |
Solvation: | -6.27454 |
Coulombic: | -21.8108 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.177 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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