ChemDB: Chemical Search
Download
Chemical ID: 4162404
Chemical ID:
4162404
Name [?]:
2-isobutyl-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES [?]:
CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)O
InChi [?]:
InChI=1/C13H13NO4/c1-7(2)6-14-11(15)9-4-3-8(13(17)18)5-10(9)12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,10,9,12,4,2,11,8,13,6,14,16,5,7,15,17,18/E:(1,2)(17,18)/rA:18nCCCCNCOCCCCCCCOCOO/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.71629 |
Area: | 422.913 |
Solvation: | -2.85652 |
Coulombic: | -53.8792 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.36 |
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 |
---|