ChemDB: Chemical Search
Download
Chemical ID: 5149397
Chemical ID:
5149397
Name [?]:
2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILES [?]:
c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C17H10F3NO2/c18-17(19,20)11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15/h1-9H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,16,13,15,8,11,14,5,7,4,9,21,17,18,19,20,10,22,23/E:(5,6)(7,8)(18,19,20)(22,23)/rA:23nCCCCCCCCCNCCCCCCCFFFCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s7;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10F3NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17206 |
Area: | 473.693 |
Solvation: | -2.67028 |
Coulombic: | -53.6455 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|