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Chemical ID: 6723891
Chemical ID:
6723891
Name [?]:
3-fluoro-4-methoxy-benzoate
SMILES [?]:
COc1ccc(cc1F)C(=O)[O-]
InChi [?]:
InChI=1/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,4,7,6,8,3,10,9,11,12,2/E:(10,11)/rA:12nCOCCCCCCFCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6FO3- |
All Atoms: | 18 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.0058 |
Area: | 313.639 |
Solvation: | -42.8468 |
Coulombic: | -14.0423 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 169.13 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.23 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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