ChemDB: Chemical Search
Download
Chemical ID: 6425729
Chemical ID:
6425729
Name [?]:
3-oxo-1H-isobenzofuran-4-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(=O)O)C(=O)OC2
InChi [?]:
InChI=1/C9H6O4/c10-8(11)6-3-1-2-5-4-13-9(12)7(5)6/h1-3H,4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,4,7,10,8,9,11,12/E:(10,11)/rA:13nCCCCCCCOOCOOC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.16585 |
Area: | 315.658 |
Solvation: | -3.72561 |
Coulombic: | -44.9605 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.142 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.26 |
LogP (Chemaxon): | 0.84 |
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 |
---|