ChemDB: Chemical Search
Download
Chemical ID: 4564612
Chemical ID:
4564612
Name [?]:
None
SMILES [?]:
Cc1coc2c1cc3c(c(c(=O)oc3c2)CCC(=O)O)C
InChi [?]:
InChI=1/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,21,16,17,7,15,3,2,9,10,6,8,5,14,18,11,19,20,12,4,13/E:(17,18)/rA:21nCCCOCCCCCCCOOCCCCCOOC/rB:s1;d2;s3;s4;s2s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s10;s16;s17;d18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.62775 |
Area: | 468.541 |
Solvation: | -4.08579 |
Coulombic: | -50.3644 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.83 |
LogP (Chemaxon): | 3.65 |
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 |
---|