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Chemical ID: 6668340
Chemical ID:
6668340
Name [?]:
2-(2-bromo-4-methyl-phenoxy)-1-phenyl-ethanone
SMILES [?]:
Cc1ccc(c(c1)Br)OCC(=O)c2ccccc2
InChi [?]:
InChI=1/C15H13BrO2/c1-11-7-8-15(13(16)9-11)18-10-14(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,3,4,7,10,2,13,6,11,5,8,12,9/E:(3,4)(5,6)/rA:18nCCCCCCCBrOCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30105 |
Area: | 451.688 |
Solvation: | -3.99114 |
Coulombic: | -17.1511 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.167 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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