Chemical ID: 4260216

c1cc(c(cc1C(=O)O)Br)C(=O)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue