ChemDB: Chemical Search
Download
Chemical ID: 5113949
Chemical ID:
5113949
Name [?]:
2-benzo[1,3]dioxol-5-ylacetaldehyde
SMILES [?]:
c1cc2c(cc1CC=O)OCO2
InChi [?]:
InChI=1/C9H8O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,4-5H,3,6H2
InChi Info:
AuxInfo=1/0/N:1,2,7,8,5,11,6,3,4,9,12,10/rA:12nCCCCCCCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s4;s10;s3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.34526 |
Area: | 323.446 |
Solvation: | -3.7409 |
Coulombic: | -22.5866 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 164.158 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.62 |
LogP (Chemaxon): | 0.95 |
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 |
---|