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Chemical ID: 4121519
Chemical ID:
4121519
Name [?]:
2-(trifluoromethyl)-1H-benzoimidazole-5-carboxylic acid
SMILES [?]:
c1cc2c(cc1C(=O)O)nc([nH]2)C(F)(F)F
InChi [?]:
InChI=1/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,7,11,13,14,15,16,12,10,8,9/E:(10,11,12)(15,16)/rA:16nCCCCCCCOONCNCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s3s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5F3N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51306 |
Area: | 359.464 |
Solvation: | -2.47354 |
Coulombic: | -64.8444 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 230.143 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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