ChemDB: Chemical Search
Download
Chemical ID: 7462893
Chemical ID:
7462893
Name [?]:
3-benzo[1,3]dioxol-5-yl-3-hydroxy-2,2-dimethyl-propanoic acid
SMILES [?]:
CC(C)(C(c1ccc2c(c1)OCO2)O)C(=O)O
InChi [?]:
InChI=1/C12H14O5/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,6,7,10,12,5,8,9,4,15,2,14,16,17,13,11/E:(1,2)(14,15)/rA:17cCCCCCCCCCCOCOOCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;s8s12;s4;s2;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O5 |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.1108 |
Area: | 392.413 |
Solvation: | -4.69952 |
Coulombic: | -59.1854 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.11 |
LogP (Chemaxon): | None |
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 |
---|