ChemDB: Chemical Search
Download
Chemical ID: 4591048
Chemical ID:
4591048
Name [?]:
4-oxo-4-[2-(trifluoromethyl)phenyl]amino-but-2-enoic acid
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C11H8F3NO3/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,5,4,12,16,7,8,9,10,11,13,17,18/E:(12,13,14)(17,18)/rA:18nCCCCCCCFFFNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8F3NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07696 |
Area: | 396.422 |
Solvation: | -3.8336 |
Coulombic: | -65.2433 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 259.181 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.47 |
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 |
---|