ChemDB: Chemical Search
Download
Chemical ID: 3966660
Chemical ID:
3966660
Name [?]:
1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILES [?]:
CCC(=O)c1c(cc(cc1O)O)O
InChi [?]:
InChI=1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,8,3,6,10,5,12,4,13,11/E:(3,4)(7,8)(12,13)/rA:13nCCCOCCCCCCOOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s8;s6;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.91522 |
Area: | 334.398 |
Solvation: | -4.44473 |
Coulombic: | -53.613 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 182.173 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.43 |
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 |
---|