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Chemical ID: 3996881
Chemical ID:
3996881
Name [?]:
2-[4-(trifluoromethyl)benzoyl]aminoacetic acid
SMILES [?]:
c1cc(ccc1C(=O)NCC(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C10H8F3NO3/c11-10(12,13)7-3-1-6(2-4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,6,3,11,7,14,15,16,17,9,12,13,8/E:(1,2)(3,4)(11,12,13)(15,16)/rA:17nCCCCCCCONCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8F3NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83404 |
Area: | 401.294 |
Solvation: | -3.1983 |
Coulombic: | -67.3567 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.171 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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