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Chemical ID: 4117783
Chemical ID:
4117783
Name [?]:
5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
SMILES [?]:
c1cc(ccc1c2cc(c(o2)C(F)(F)F)C(=O)O)Cl
InChi [?]:
InChI=1/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,6,3,9,7,10,16,12,19,13,14,15,17,18,11/E:(1,2)(3,4)(14,15,16)(17,18)/rA:19nCCCCCCCCCCOCFFFCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;s12;s12;s9;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6ClF3O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.59681 |
Area: | 432.625 |
Solvation: | -3.21882 |
Coulombic: | -54.4113 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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