ChemDB: Chemical Search
Download
Chemical ID: 4118429
Chemical ID:
4118429
Name [?]:
3-(2,2-difluorobenzo[1,3]dioxol-5-yl)prop-2-enoic acid
SMILES [?]:
c1cc2c(cc1C=CC(=O)O)OC(O2)(F)F
InChi [?]:
InChI=1/C10H6F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1-5H,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,7,2,8,5,6,3,4,9,13,15,16,10,11,14,12/E:(11,12)(13,14)/rA:16nCCCCCCCCCOOOCOFF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s4;s12;s3s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6F2O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44511 |
Area: | 355.525 |
Solvation: | -2.44301 |
Coulombic: | -62.5006 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.149 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.63 |
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 |
---|