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Chemical ID: 4118500
Chemical ID:
4118500
Name [?]:
2-amino-6-(trifluoromethyl)benzoic acid
SMILES [?]:
c1cc(c(c(c1)N)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C8H6F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h1-3H,12H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,8,11,12,13,14,7,9,10/E:(9,10,11)(13,14)/rA:14nCCCCCCNCOOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s8;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6F3NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.39195 |
Area: | 317.779 |
Solvation: | -2.55252 |
Coulombic: | -61.4053 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 205.134 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.39 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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