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Chemical ID: 7123815
Chemical ID:
7123815
Name [?]:
2-(2-bromo-4-formyl-6-methoxy-phenoxy)acetate
SMILES [?]:
COc1cc(cc(c1OCC(=O)[O-])Br)C=O
InChi [?]:
InChI=1/C10H9BrO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,4,15,10,5,7,3,11,8,14,16,12,13,2,9/E:(13,14)/rA:16nCOCCCCCCOCCOO-BrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s7;s5;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8BrO5- |
All Atoms: | 24 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -38.8083 |
Area: | 411.984 |
Solvation: | -49.1079 |
Coulombic: | -19.5173 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.072 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.98 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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