Chemical ID: 4781857

CC(=O)C(=CNCC(=O)OC)C(=O)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue