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Chemical ID: 6848126
Chemical ID:
6848126
Name [?]:
4-allylamino-4-oxo-but-2-enoate
SMILES [?]:
C=CCNC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C7H9NO3/c1-2-5-8-6(9)3-4-7(10)11/h2-4H,1,5H2,(H,8,9)(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,7,8,3,5,9,4,6,10,11/E:(10,11)/rA:11nCCCNCOCCCOO-/rB:d1;s2;s3;s4;d5;s5;w7;s8;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8NO3- |
All Atoms: | 19 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -38.4347 |
Area: | 325.957 |
Solvation: | -46.5836 |
Coulombic: | -18.2041 |
Bond Count [?]
All: | 10 |
Single: | 6 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 154.143 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.49 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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