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Chemical ID: 3967816
Chemical ID:
3967816
Name [?]:
2-[3-(trifluoromethyl)phenyl]aminopyridine-3-carboxylic acid
SMILES [?]:
c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,4,3,5,9,8,14,17,18,19,20,13,7,15,16/E:(14,15,16)(19,20)/rA:20nCCCCCCNCCCCCNCOOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s9;d14;s14;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9F3N2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91886 |
Area: | 426.397 |
Solvation: | -2.74107 |
Coulombic: | -63.1642 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.218 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.89 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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