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Chemical ID: 7469027
Chemical ID:
7469027
Name [?]:
(3-formylphenyl) 2-(2,4-dibromophenoxy)acetate
SMILES [?]:
c1cc(cc(c1)OC(=O)COc2ccc(cc2Br)Br)C=O
InChi [?]:
InChI=1/C15H10Br2O4/c16-11-4-5-14(13(17)7-11)20-9-15(19)21-12-3-1-2-10(6-12)8-18/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,13,4,16,20,10,3,15,5,17,12,8,19,18,21,9,11,7/rA:21nCCCCCCOCOCOCCCCCCBrBrCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s3;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10Br2O4 |
All Atoms: | 31 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05791 |
Area: | 521.059 |
Solvation: | -4.96856 |
Coulombic: | -33.6765 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.046 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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