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Chemical ID: 4682825
Chemical ID:
4682825
Name [?]:
2,3,4,5,6-pentafluorobenzoate
SMILES [?]:
c1(c(c(c(c(c1F)F)F)F)F)C(=O)[O-]
InChi [?]:
InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,12,11,7,10,8,9,13,14/E:(2,3)(4,5)(8,9)(10,11)(13,14)/rA:14nCCCCCCFFFFFCOO-/rB:s1;d2;s3;d4;d1s5;s6;s5;s4;s3;s2;s1;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7F5O2- |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.4591 |
Area: | 297.222 |
Solvation: | -43.8896 |
Coulombic: | -18.0128 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 211.066 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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