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Chemical ID: 4907196
Chemical ID:
4907196
Name [?]:
benzene-1,4-dicarboxylic acid
SMILES [?]:
c1cc(ccc1C(=O)O)C(=O)O
InChi [?]:
InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,6,3,7,10,8,9,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/rA:12nCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6O4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.86029 |
Area: | 325.722 |
Solvation: | -2.28276 |
Coulombic: | -55.5382 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 166.131 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.25 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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