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Chemical ID: 6882244
Chemical ID:
6882244
Name [?]:
4-(2-dimethylammonioethylamino)-4-oxo-but-2-enoate
SMILES [?]:
C[NH+](C)CCNC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C8H14N2O3/c1-10(2)6-5-9-7(11)3-4-8(12)13/h3-4H,5-6H2,1-2H3,(H,9,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,9,10,5,4,7,11,6,2,8,12,13/E:(1,2)(12,13)/rA:13nCN+CCCNCOCCCOO-/rB:s1;s2;s2;s4;s5;s6;d7;s7;w9;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H14N2O3 |
All Atoms: | 27 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -49.5382 |
Area: | 373.754 |
Solvation: | -58.8821 |
Coulombic: | -5.58219 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 186.208 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -1.25 |
LogP (Chemaxon): | -4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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