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Chemical ID: 5138375
Chemical ID:
5138375
Name [?]:
2-bromo-5-chloro-benzene-1,4-dicarboxylic acid
SMILES [?]:
c1c(c(cc(c1Cl)C(=O)O)Br)C(=O)O
InChi [?]:
InChI=1/C8H4BrClO4/c9-5-1-4(8(13)14)6(10)2-3(5)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:4,1,2,5,3,6,12,8,11,7,13,14,9,10/E:(11,12)(13,14)/rA:14nCCCCCCClCOOBrCOO/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;s8;s3;s2;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4BrClO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44059 |
Area: | 368.543 |
Solvation: | -2.77297 |
Coulombic: | -53.5861 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.472 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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