ChemDB: Chemical Search
Download
Chemical ID: 4561727
Chemical ID:
4561727
Name [?]:
None
SMILES [?]:
COc1c2ccoc2c(c3c1C(=O)CC(O3)(C(F)F)O)OC
InChi [?]:
InChI=1/C14H12F2O6/c1-19-9-6-3-4-21-10(6)12(20-2)11-8(9)7(17)5-14(18,22-11)13(15)16/h3-4,13,18H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,6,14,4,12,11,3,8,10,9,17,15,18,19,13,20,2,21,7,16/E:(15,16)/rA:22cCOCCCCOCCCCCOCCOCFFOOC/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;s14;s10s15;s15;s17;s17;s15;s9;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12F2O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.76258 |
Area: | 431.383 |
Solvation: | -8.02201 |
Coulombic: | -62.4146 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.64 |
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 |
---|