ChemDB: Chemical Search
Download
Chemical ID: 6680838
Chemical ID:
6680838
Name [?]:
2,4,5-trimethoxybenzoic acid
SMILES [?]:
COc1cc(c(cc1OC)OC)C(=O)O
InChi [?]:
InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:12,1,10,4,7,5,6,3,8,13,14,15,11,2,9/E:(11,12)/rA:15nCOCCCCCCOCOCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.80891 |
Area: | 370.987 |
Solvation: | -6.46576 |
Coulombic: | -46.1496 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 212.199 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.11 |
LogP (Chemaxon): | 0.8 |
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 |
---|