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Chemical ID: 4260216
Chemical ID:
4260216
Name [?]:
2-bromobenzene-1,4-dicarboxylic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)Br)C(=O)O
InChi [?]:
InChI=1/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,7,11,10,8,9,12,13/E:(10,11)(12,13)/rA:13nCCCCCCCOOBrCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5BrO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.15007 |
Area: | 345.514 |
Solvation: | -2.48778 |
Coulombic: | -54.6163 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.027 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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