Chemical ID: 6721187

CCC[NH+]1CCN(CC1)C(=O)C=CC(=O)[O-]
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

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Descriptor Annotations

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