ChemDB: Chemical Search
Download
Chemical ID: 4781857
Chemical ID:
4781857
Name [?]:
methyl 2-(2-acetyl-3-oxo-but-1-enyl)aminoacetate
SMILES [?]:
CC(=O)C(=CNCC(=O)OC)C(=O)C
InChi [?]:
InChI=1/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,10H,5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,11,5,7,2,12,4,8,6,3,13,9,10/E:(1,2)(6,7)(11,12)/rA:14nCCOCCNCCOOCCOC/rB:s1;d2;s2;d4;s5;s6;s7;d8;s8;s10;s4;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.59965 |
Area: | 393.354 |
Solvation: | -4.23421 |
Coulombic: | -43.2466 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 199.204 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.19 |
LogP (Chemaxon): | 0.02 |
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 |
---|