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Chemical ID: 7145463
Chemical ID:
7145463
Name [?]:
2-(2,3-dibromo-4-formyl-6-methoxy-phenoxy)acetic acid
SMILES [?]:
COc1cc(c(c(c1OCC(=O)O)Br)Br)C=O
InChi [?]:
InChI=1/C10H8Br2O5/c1-16-6-2-5(3-13)8(11)9(12)10(6)17-4-7(14)15/h2-3H,4H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,16,10,5,3,11,6,7,8,15,14,17,12,13,2,9/E:(14,15)/rA:17nCOCCCCCCOCCOOBrBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s7;s6;s5;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8Br2O5 |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.969 |
Area: | 427.935 |
Solvation: | -6.72938 |
Coulombic: | -46.0009 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.976 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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