ChemDB: Chemical Search
Download
Chemical ID: 6721187
Chemical ID:
6721187
Name [?]:
4-oxo-4-(4-propyl-2,3,5,6-tetrahydropyrazin-1-yl)-but-2-enoate
SMILES [?]:
CCC[NH+]1CCN(CC1)C(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C11H18N2O3/c1-2-5-12-6-8-13(9-7-12)10(14)3-4-11(15)16/h3-4H,2,5-9H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,3,5,9,6,8,10,14,4,7,11,15,16/E:(6,7)(8,9)(15,16)/rA:16nCCCN+CCNCCCOCCCOO-/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H18N2O3 |
All Atoms: | 34 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -46.1803 |
Area: | 413.351 |
Solvation: | -56.5141 |
Coulombic: | -2.88327 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 226.272 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.54 |
LogP (Chemaxon): | -3.45 |
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 |
---|