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Chemical ID: 7180639
Chemical ID:
7180639
Name [?]:
4-oxo-4-(1H-pyridin-2-ylmethylamino)but-2-enoate
SMILES [?]:
c1cc[nH+]c(c1)CNC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C10H10N2O3/c13-9(4-5-10(14)15)12-7-8-3-1-2-6-11-8/h1-6H,7H2,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,11,12,3,7,5,9,13,4,8,10,14,15/E:(14,15)/rA:15nCCCN+CCCNCOCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -48.2391 |
Area: | 387.349 |
Solvation: | -57.9228 |
Coulombic: | -29.8965 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 206.198 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.56 |
LogP (Chemaxon): | -1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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