ChemDB: Chemical Search
Download
Chemical ID: 7088141
Chemical ID:
7088141
Name [?]:
4-(3-chloro-4-fluoro-phenyl)-4-oxo-butanoic acid
SMILES [?]:
c1cc(c(cc1C(=O)CCC(=O)O)Cl)F
InChi [?]:
InChI=1/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,5,6,4,3,7,11,14,15,8,12,13/E:(14,15)/rA:15nCCCCCCCOCCCOOClF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s4;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8ClFO3 |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.33215 |
Area: | 400.569 |
Solvation: | -3.68208 |
Coulombic: | -36.7696 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 230.62 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.8 |
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 |
---|