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Chemical ID: 5554793
Chemical ID:
5554793
Name [?]:
2-(4-bromophenoxy)-1-(2,4-dimethoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)COc2ccc(cc2)Br
InChi [?]:
InChI=1/C16H15BrO4/c1-19-13-7-8-14(16(9-13)20-2)15(18)10-21-12-5-3-11(17)4-6-12/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,19,16,20,4,5,8,13,18,15,3,6,11,7,21,12,2,9,14/E:(3,4)(5,6)/rA:21nCOCCCCCCOCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.08682 |
Area: | 503.419 |
Solvation: | -7.49864 |
Coulombic: | -27.7441 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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